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OAKWOOD-ZINC04298853

 MMsINC code: MMs02552418
Type: Neutral
Formula: C12H10ClNO3
SMILES:   Clc1cc(N)ccc1-c1oc(cc1)C(OC)=O
InChI:   InChI=1/C12H10ClNO3/c1-16-12(15)11-5-4-10(17-11)8-3-2-7(14)6-9(8)13/h2-6H,14H2,1H3

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Potential Energy
Epot(MMFF94)=55.8513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.669 g/mol  logS: -4.36853  SlogP: 2.9688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381804  Sterimol/B1: 2.52194  Sterimol/B2: 2.87252  Sterimol/B3: 3.33377
  Sterimol/B4: 6.03404  Sterimol/L: 14.4811 
 
 Surface and Volume Properties
  Accessible surface: 466.415  Positive charged surface: 275.261  Negative charged surface: 191.154  Volume: 220.625
  Hydrophobic surface: 348.554  Hydrophilic surface: 117.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.