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ASINEX-ZINC00278007

 MMsINC code: MMs00106527
Type: Neutral
Formula: C10H10ClNO2
SMILES:   Clc1cc2OC(=O)N(c2cc1)CCC
InChI:   InChI=1/C10H10ClNO2/c1-2-5-12-8-4-3-7(11)6-9(8)14-10(12)13/h3-4,6H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.648 g/mol  logS: -3.31964  SlogP: 3.0688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567782  Sterimol/B1: 2.42834  Sterimol/B2: 3.05927  Sterimol/B3: 3.31978
  Sterimol/B4: 5.54505  Sterimol/L: 12.9949 
 
 Surface and Volume Properties
  Accessible surface: 396.581  Positive charged surface: 205.641  Negative charged surface: 190.94  Volume: 188.125
  Hydrophobic surface: 307.156  Hydrophilic surface: 89.425
 
 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.