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CHEMBRIDGE-ZINC00449307

 MMsINC code: MMs00618166
Type: Neutral
Formula: C11H12ClNO3
SMILES:   Clc1cc(N/C(/O)=C\C(=O)C)c(OC)cc1
InChI:   InChI=1/C11H12ClNO3/c1-7(14)5-11(15)13-9-6-8(12)3-4-10(9)16-2/h3-6,13,15H,1-2H3/b11-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.674 g/mol  logS: -2.54058  SlogP: 2.7489  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103425  Sterimol/B1: 2.51487  Sterimol/B2: 4.06041  Sterimol/B3: 4.29587
  Sterimol/B4: 6.90984  Sterimol/L: 12.0428 
 
 Surface and Volume Properties
  Accessible surface: 452.533  Positive charged surface: 264.86  Negative charged surface: 187.672  Volume: 215.875
  Hydrophobic surface: 370.237  Hydrophilic surface: 82.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00618169
CHEMBRIDGE-ZINC00449307


MMs00618167
CHEMBRIDGE-ZINC00449307


MMs00618168
CHEMBRIDGE-ZINC00449307


MMs00618170
CHEMBRIDGE-ZINC00449307