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MAYBRIDGE-ZINC00120980

 MMsINC code: MMs02135296
Type: Neutral
Formula: C12H9Cl2NO3
SMILES:   Clc1cc(cc(Cl)c1)-c1onc(C)c1C(OC)=O
InChI:   InChI=1/C12H9Cl2NO3/c1-6-10(12(16)17-2)11(18-15-6)7-3-8(13)5-9(14)4-7/h3-5H,1-2H3

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Potential Energy
Epot(MMFF94)=54.7849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.114 g/mol  logS: -4.59011  SlogP: 3.74342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351541  Sterimol/B1: 2.9374  Sterimol/B2: 3.12734  Sterimol/B3: 3.14626
  Sterimol/B4: 6.63298  Sterimol/L: 12.8352 
 
 Surface and Volume Properties
  Accessible surface: 468.361  Positive charged surface: 200.572  Negative charged surface: 267.789  Volume: 235.125
  Hydrophobic surface: 410.431  Hydrophilic surface: 57.93
 
 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.