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CHEMBRIDGE-ZINC00099824

 MMsINC code: MMs00587891
Type: Neutral
Formula: C11H8ClNO2
SMILES:   Clc1ccc(cc1)\C=C(/C#N)\C(OC)=O
InChI:   InChI=1/C11H8ClNO2/c1-15-11(14)9(7-13)6-8-2-4-10(12)5-3-8/h2-6H,1H3/b9-6-

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Potential Energy
Epot(MMFF94)=55.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.643 g/mol  logS: -3.39368  SlogP: 2.41998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093293  Sterimol/B1: 2.49769  Sterimol/B2: 2.5145  Sterimol/B3: 3.51397
  Sterimol/B4: 6.83494  Sterimol/L: 12.1367 
 
 Surface and Volume Properties
  Accessible surface: 418.716  Positive charged surface: 220.39  Negative charged surface: 198.326  Volume: 198.875
  Hydrophobic surface: 320.885  Hydrophilic surface: 97.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.