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ASINEX-ZINC00293652

 MMsINC code: MMs00111445
Type: Neutral
Formula: C10H6ClNO2
SMILES:   Clc1cc2OC(=O)N(c2cc1)CC#C
InChI:   InChI=1/C10H6ClNO2/c1-2-5-12-8-4-3-7(11)6-9(8)14-10(12)13/h1,3-4,6H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.616 g/mol  logS: -3.70931  SlogP: 2.29201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114467  Sterimol/B1: 2.3299  Sterimol/B2: 2.72829  Sterimol/B3: 4.27647
  Sterimol/B4: 5.55918  Sterimol/L: 12.1991 
 
 Surface and Volume Properties
  Accessible surface: 389.953  Positive charged surface: 153.468  Negative charged surface: 236.485  Volume: 179.375
  Hydrophobic surface: 301.123  Hydrophilic surface: 88.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.