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NCID-ZINC05567810

 MMsINC code: MMs02476222
Type: Neutral
Formula: C14H12ClNO3
SMILES:   Clc1cc(ccc1)\C=C/c1onc(c1)C(OCC)=O
InChI:   InChI=1/C14H12ClNO3/c1-2-18-14(17)13-9-12(19-16-13)7-6-10-4-3-5-11(15)8-10/h3-9H,2H2,1H3/b7-6-

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Potential Energy
Epot(MMFF94)=76.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.707 g/mol  logS: -4.02758  SlogP: 3.6751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472192  Sterimol/B1: 2.67628  Sterimol/B2: 3.5778  Sterimol/B3: 4.55789
  Sterimol/B4: 6.44293  Sterimol/L: 14.2773 
 
 Surface and Volume Properties
  Accessible surface: 505.048  Positive charged surface: 265.21  Negative charged surface: 239.839  Volume: 248.5
  Hydrophobic surface: 414.819  Hydrophilic surface: 90.229
 
 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.