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MAYBRIDGE-ZINC00163303

 MMsINC code: MMs02144575
Type: Neutral
Formula: C10H5Cl2NO2
SMILES:   Clc1cc(Cl)ccc1\C=C(\C#N)/C(O)=O
InChI:   InChI=1/C10H5Cl2NO2/c11-8-2-1-6(9(12)4-8)3-7(5-13)10(14)15/h1-4H,(H,14,15)/b7-3-

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Potential Energy
Epot(MMFF94)=48.1521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.061 g/mol  logS: -3.71564  SlogP: 2.98498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831142  Sterimol/B1: 2.21324  Sterimol/B2: 2.61556  Sterimol/B3: 3.56659
  Sterimol/B4: 6.22093  Sterimol/L: 12.9213 
 
 Surface and Volume Properties
  Accessible surface: 410.873  Positive charged surface: 150.954  Negative charged surface: 259.918  Volume: 195
  Hydrophobic surface: 256.215  Hydrophilic surface: 154.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02144576
MAYBRIDGE-ZINC00163303