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APOLLO-ZINC02577945

 MMsINC code: MMs00055341
Type: Neutral
Formula: C14H12ClNO3
SMILES:   Cl\C(=C/C=C(/C#N)\C(OCC)=O)\c1ccccc1O
InChI:   InChI=1/C14H12ClNO3/c1-2-19-14(18)10(9-16)7-8-12(15)11-5-3-4-6-13(11)17/h3-8,17H,2H2,1H3/b10-7+,12-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.707 g/mol  logS: -3.9613  SlogP: 2.98498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032255  Sterimol/B1: 2.63525  Sterimol/B2: 3.80916  Sterimol/B3: 4.05192
  Sterimol/B4: 4.77207  Sterimol/L: 17.1297 
 
 Surface and Volume Properties
  Accessible surface: 523.927  Positive charged surface: 273.003  Negative charged surface: 250.924  Volume: 255.625
  Hydrophobic surface: 353.437  Hydrophilic surface: 170.49
 
 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.