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


NCID-ZINC01579706

 MMsINC code: MMs02237468
Type: Neutral
Formula: C24H29NO6
SMILES:   O(C)C1=CC=C2C(=CC1=O)C(NC(=O)CCC)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C24H29NO6/c1-6-7-21(27)25-17-10-8-14-12-20(29-3)23(30-4)24(31-5)22(14)15-9-11-19(28-2)18(26)13-16(15)17/h9,11-13,17H,6-8,10H2,1-5H3,(H,25,27)/t17-/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)=171.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.497 g/mol  logS: -4.89538  SlogP: 3.36627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.246231  Sterimol/B1: 2.65446  Sterimol/B2: 3.4135  Sterimol/B3: 6.43265
  Sterimol/B4: 10.9745  Sterimol/L: 15.7988 
 
 Surface and Volume Properties
  Accessible surface: 705.331  Positive charged surface: 567.121  Negative charged surface: 138.209  Volume: 410.75
  Hydrophobic surface: 588.546  Hydrophilic surface: 116.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.