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ASINEX-ZINC00266289

 MMsINC code: MMs00103130
Type: Neutral
Formula: C12H10ClNO3
SMILES:   Clc1ccc(cc1)-c1noc(c1)C(OCC)=O
InChI:   InChI=1/C12H10ClNO3/c1-2-16-12(15)11-7-10(14-17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3

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Potential Energy
Epot(MMFF94)=48.8451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.669 g/mol  logS: -4.02256  SlogP: 3.1717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00679644  Sterimol/B1: 2.37581  Sterimol/B2: 2.37769  Sterimol/B3: 3.19199
  Sterimol/B4: 4.29916  Sterimol/L: 17.4561 
 
 Surface and Volume Properties
  Accessible surface: 470.131  Positive charged surface: 228.741  Negative charged surface: 241.39  Volume: 223.375
  Hydrophobic surface: 373.177  Hydrophilic surface: 96.954
 
 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.