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PUBCHEM-ZINC05631480

 MMsINC code: MMs03329393
Type: Neutral
Formula: C11H8ClNO2
SMILES:   Clc1cc2N=C(OC(=O)c2cc1)C(C)=C
InChI:   InChI=1/C11H8ClNO2/c1-6(2)10-13-9-5-7(12)3-4-8(9)11(14)15-10/h3-5H,1H2,2H3

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Potential Energy
Epot(MMFF94)=39.3108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.643 g/mol  logS: -3.99473  SlogP: 3.1165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130028  Sterimol/B1: 2.4731  Sterimol/B2: 2.50907  Sterimol/B3: 4.03953
  Sterimol/B4: 4.92749  Sterimol/L: 12.8496 
 
 Surface and Volume Properties
  Accessible surface: 410.411  Positive charged surface: 184.242  Negative charged surface: 226.169  Volume: 196.625
  Hydrophobic surface: 303.256  Hydrophilic surface: 107.155
 
 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.