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PUBCHEM-ZINC02017467

MMsINC code: MMs02853268

Type: Neutral
Formula: C8H6ClNO3
SMILES:   Clc1cc2N(CO)C(Oc2cc1)=O
InChI:   InChI=1/C8H6ClNO3/c9-5-1-2-7-6(3-5)10(4-11)8(12)13-7/h1-3,11H,4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.5226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.593 g/mol  logS: -2.29362  SlogP: 1.6086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346314  Sterimol/B1: 2.59257  Sterimol/B2: 2.68502  Sterimol/B3: 4.15263
  Sterimol/B4: 4.74598  Sterimol/L: 10.543 
 
 Surface and Volume Properties
  Accessible surface: 359.434  Positive charged surface: 173.486  Negative charged surface: 185.948  Volume: 161
  Hydrophobic surface: 227.572  Hydrophilic surface: 131.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.