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CHEMBRIDGE-ZINC03004820

 MMsINC code: MMs00751896
Type: Neutral
Formula: C9H8ClNO4
SMILES:   Clc1cc(NC(=O)C(O)=O)c(OC)cc1
InChI:   InChI=1/C9H8ClNO4/c1-15-7-3-2-5(10)4-6(7)11-8(12)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=68.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.619 g/mol  logS: -2.36748  SlogP: 1.3717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187613  Sterimol/B1: 2.3806  Sterimol/B2: 2.41115  Sterimol/B3: 2.57084
  Sterimol/B4: 8.494  Sterimol/L: 11.7329 
 
 Surface and Volume Properties
  Accessible surface: 407.09  Positive charged surface: 218.417  Negative charged surface: 188.673  Volume: 186.125
  Hydrophobic surface: 252.076  Hydrophilic surface: 155.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00751897
CHEMBRIDGE-ZINC03004820