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NCID-ZINC01615405

 MMsINC code: MMs02265072
Type: Neutral
Formula: C9H8ClNO2
SMILES:   Clc1cc2N(CC)C(Oc2cc1)=O
InChI:   InChI=1/C9H8ClNO2/c1-2-11-7-5-6(10)3-4-8(7)13-9(11)12/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.621 g/mol  logS: -3.11787  SlogP: 2.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706015  Sterimol/B1: 2.06345  Sterimol/B2: 3.39015  Sterimol/B3: 4.13339
  Sterimol/B4: 5.09387  Sterimol/L: 10.7405 
 
 Surface and Volume Properties
  Accessible surface: 366.605  Positive charged surface: 182.967  Negative charged surface: 183.638  Volume: 169.5
  Hydrophobic surface: 277.391  Hydrophilic surface: 89.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.