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CHEMBRIDGE-ZINC01062108

 MMsINC code: MMs00656199
Type: Neutral
Formula: C21H22ClNO4
SMILES:   Clc1ccccc1C1CC(=O)c2c([nH]c(C(OCC3OCCC3)=O)c2C)C1
InChI:   InChI=1/C21H22ClNO4/c1-12-19-17(23-20(12)21(25)27-11-14-5-4-8-26-14)9-13(10-18(19)24)15-6-2-3-7-16(15)22/h2-3,6-7,13-14,23H,4-5,8-11H2,1H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.863 g/mol  logS: -4.18008  SlogP: 4.22499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415203  Sterimol/B1: 1.969  Sterimol/B2: 4.06395  Sterimol/B3: 4.67059
  Sterimol/B4: 8.64014  Sterimol/L: 18.7542 
 
 Surface and Volume Properties
  Accessible surface: 656.159  Positive charged surface: 406.014  Negative charged surface: 250.145  Volume: 355
  Hydrophobic surface: 541.802  Hydrophilic surface: 114.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.