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CHEMBRIDGE-ZINC02734474

 MMsINC code: MMs00714175
Type: Neutral
Formula: C9H11ClN2O2
SMILES:   Clc1ccc(nc1)NC(=O)COCC
InChI:   InChI=1/C9H11ClN2O2/c1-2-14-6-9(13)12-8-4-3-7(10)5-11-8/h3-5H,2,6H2,1H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=43.3967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.652 g/mol  logS: -1.84423  SlogP: 1.71  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146854  Sterimol/B1: 2.38698  Sterimol/B2: 2.43022  Sterimol/B3: 3.23898
  Sterimol/B4: 4.60435  Sterimol/L: 15.5962 
 
 Surface and Volume Properties
  Accessible surface: 435.874  Positive charged surface: 272.938  Negative charged surface: 162.936  Volume: 194.75
  Hydrophobic surface: 338.443  Hydrophilic surface: 97.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.