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PUBCHEM-ZINC02899446

 MMsINC code: MMs02956199
Type: Neutral
Formula: C13H11ClN2O2
SMILES:   Clc1ccc(cc1)C(NNC(=O)c1occc1)=C
InChI:   InChI=1/C13H11ClN2O2/c1-9(10-4-6-11(14)7-5-10)15-16-13(17)12-3-2-8-18-12/h2-8,15H,1H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=73.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.696 g/mol  logS: -4.04384  SlogP: 2.8383  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.01301e-07  Sterimol/B1: 2.09811  Sterimol/B2: 2.10157  Sterimol/B3: 2.21322
  Sterimol/B4: 6.0603  Sterimol/L: 17.2502 
 
 Surface and Volume Properties
  Accessible surface: 483.635  Positive charged surface: 197.033  Negative charged surface: 286.602  Volume: 237
  Hydrophobic surface: 384.497  Hydrophilic surface: 99.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.