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CHEMBRIDGE-ZINC00449307

 MMsINC code: MMs00618169
Type: Tautomer
Formula: C11H12ClNO3
SMILES:   Clc1cc(NC(=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/h3-6,14H,1-2H3,(H,13,15)/b7-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.674 g/mol  logS: -2.5589  SlogP: 2.7489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253701  Sterimol/B1: 2.51337  Sterimol/B2: 2.67421  Sterimol/B3: 4.26212
  Sterimol/B4: 6.88049  Sterimol/L: 13.0085 
 
 Surface and Volume Properties
  Accessible surface: 448.367  Positive charged surface: 262.536  Negative charged surface: 185.831  Volume: 217
  Hydrophobic surface: 366.955  Hydrophilic surface: 81.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00618166
CHEMBRIDGE-ZINC00449307