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CHEMBRIDGE-ZINC01173415

 MMsINC code: MMs00679757
Type: Neutral
Formula: C15H17Cl2NO2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NC1C2CC(C1)CC2
InChI:   InChI=1/C15H17Cl2NO2/c16-11-3-4-14(12(17)7-11)20-8-15(19)18-13-6-9-1-2-10(13)5-9/h3-4,7,9-10,13H,1-2,5-6,8H2,(H,18,19)/t9-,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.212 g/mol  logS: -4.64728  SlogP: 3.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428801  Sterimol/B1: 2.54059  Sterimol/B2: 3.34287  Sterimol/B3: 3.6377
  Sterimol/B4: 6.45062  Sterimol/L: 17.7515 
 
 Surface and Volume Properties
  Accessible surface: 542.249  Positive charged surface: 293.273  Negative charged surface: 248.976  Volume: 282.375
  Hydrophobic surface: 497.613  Hydrophilic surface: 44.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.