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


NCID-ZINC01630307

 MMsINC code: MMs02275563
Type: Tautomer
Formula: C27H21NO6
SMILES:   O1c2c(cccc2)C(O)=C(C(CC(=O)\C=C(\O)/C(=O)Nc2ccccc2)c2ccccc2)
C1=O
InChI:   InChI=1/C27H21NO6/c29-19(16-22(30)26(32)28-18-11-5-2-6-12-18)15-21(17-9-3-1-4-10-17)24-25(31)20-13-7-8-14-23(20)34-27(24)33/h1-14,16,21,30-31H,15H2,(H,28,32)/b22-16+/t21-/m1/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)=162.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.466 g/mol  logS: -6.5482  SlogP: 4.6983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0702724  Sterimol/B1: 2.24701  Sterimol/B2: 2.86567  Sterimol/B3: 6.10574
  Sterimol/B4: 8.94248  Sterimol/L: 20.4171 
 
 Surface and Volume Properties
  Accessible surface: 700.18  Positive charged surface: 396.132  Negative charged surface: 304.047  Volume: 415.375
  Hydrophobic surface: 543.963  Hydrophilic surface: 156.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02275560
NCID-ZINC01630307