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CHEMBRIDGE-ZINC00472083

 MMsINC code: MMs00627420
Type: Neutral
Formula: C19H20ClNO3
SMILES:   Clc1ccc(OCc2ccc(cc2)C(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C19H20ClNO3/c20-16-7-9-17(10-8-16)24-13-14-3-5-15(6-4-14)19(22)21-12-18-2-1-11-23-18/h3-10,18H,1-2,11-13H2,(H,21,22)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.826 g/mol  logS: -4.7786  SlogP: 4.0942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371  Sterimol/B1: 2.59346  Sterimol/B2: 2.8598  Sterimol/B3: 4.65611
  Sterimol/B4: 6.01952  Sterimol/L: 21.7221 
 
 Surface and Volume Properties
  Accessible surface: 629.969  Positive charged surface: 367.965  Negative charged surface: 262.004  Volume: 326.5
  Hydrophobic surface: 570.978  Hydrophilic surface: 58.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.