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ASINEX-ZINC00102746

 MMsINC code: MMs00075345
Type: Neutral
Formula: C12H10ClNO3
SMILES:   Clc1cc(NC(=O)c2occc2)c(OC)cc1
InChI:   InChI=1/C12H10ClNO3/c1-16-10-5-4-8(13)7-9(10)14-12(15)11-3-2-6-17-11/h2-7H,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=58.6709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.669 g/mol  logS: -3.89111  SlogP: 3.1939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163686  Sterimol/B1: 2.38779  Sterimol/B2: 2.53848  Sterimol/B3: 2.70522
  Sterimol/B4: 8.64368  Sterimol/L: 13.4795 
 
 Surface and Volume Properties
  Accessible surface: 457.292  Positive charged surface: 237.871  Negative charged surface: 219.421  Volume: 219.25
  Hydrophobic surface: 402.045  Hydrophilic surface: 55.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.