logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05179655

 MMsINC code: MMs02446053
Type: Neutral
Formula: C27H24N2O8
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1NC(=
O)N
InChI:   InChI=1/C27H24N2O8/c28-27(33)29-23-22(37-26(32)19-14-8-3-9-15-19)21(36-25(31)18-12-6-2-7-13-18)20(35-23)16-34-24(30)17-10-4-1-5-11-17/h1-15,20-23H,16H2,(H3,28,29,33)/t20-,21+,22-,23+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=98.0996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.495 g/mol  logS: -6.41074  SlogP: 2.6878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696045  Sterimol/B1: 3.18636  Sterimol/B2: 4.20506  Sterimol/B3: 4.2863
  Sterimol/B4: 12.3815  Sterimol/L: 20.356 
 
 Surface and Volume Properties
  Accessible surface: 823.709  Positive charged surface: 454.032  Negative charged surface: 369.677  Volume: 455.125
  Hydrophobic surface: 612.01  Hydrophilic surface: 211.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.