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PUBCHEM-ZINC02573016

 MMsINC code: MMs02903251
Type: Neutral
Formula: C13H10ClNO2
SMILES:   Cl\C(=C\C=C(\C#N)/C(O)=O)\c1ccc(cc1)C
InChI:   InChI=1/C13H10ClNO2/c1-9-2-4-10(5-3-9)12(14)7-6-11(8-15)13(16)17/h2-7H,1H3,(H,16,17)/b11-6-,12-7-

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Potential Energy
Epot(MMFF94)=64.9072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.681 g/mol  logS: -4.05763  SlogP: 3.1093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0065609  Sterimol/B1: 2.23298  Sterimol/B2: 2.5116  Sterimol/B3: 3.4805
  Sterimol/B4: 5.94602  Sterimol/L: 15.2452 
 
 Surface and Volume Properties
  Accessible surface: 458.083  Positive charged surface: 211.547  Negative charged surface: 246.536  Volume: 225.75
  Hydrophobic surface: 298.114  Hydrophilic surface: 159.969
 
 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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Ions/Tautomers related molecules


MMs02903252
PUBCHEM-ZINC02573016