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CHEMBLOCK-ZINC00035200

 MMsINC code: MMs00487261
Type: Neutral
Formula: C9H6ClNO4
SMILES:   Clc1cc2N(C(OC)=O)C(Oc2cc1)=O
InChI:   InChI=1/C9H6ClNO4/c1-14-8(12)11-6-4-5(10)2-3-7(6)15-9(11)13/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.603 g/mol  logS: -3.25479  SlogP: 2.4252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00935669  Sterimol/B1: 2.37421  Sterimol/B2: 2.37579  Sterimol/B3: 4.58048
  Sterimol/B4: 4.83721  Sterimol/L: 12.4978 
 
 Surface and Volume Properties
  Accessible surface: 391.512  Positive charged surface: 205.463  Negative charged surface: 186.048  Volume: 180.5
  Hydrophobic surface: 286.849  Hydrophilic surface: 104.663
 
 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.