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CHEMBLOCK-ZINC00035201

 MMsINC code: MMs00487262
Type: Neutral
Formula: C10H8ClNO4
SMILES:   Clc1cc2N(C(OCC)=O)C(Oc2cc1)=O
InChI:   InChI=1/C10H8ClNO4/c1-2-15-9(13)12-7-5-6(11)3-4-8(7)16-10(12)14/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.63 g/mol  logS: -3.582  SlogP: 2.8153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123521  Sterimol/B1: 2.37544  Sterimol/B2: 2.37613  Sterimol/B3: 4.15701
  Sterimol/B4: 5.02827  Sterimol/L: 13.7376 
 
 Surface and Volume Properties
  Accessible surface: 425.011  Positive charged surface: 218.522  Negative charged surface: 206.489  Volume: 199
  Hydrophobic surface: 302.215  Hydrophilic surface: 122.796
 
 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.