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IBS-ZINC00532273

 MMsINC code: MMs01748191
Type: Neutral
Formula: C15H11ClN2O2
SMILES:   Clc1ccc(cc1)-c1cn[nH]c1-c1ccc(O)cc1O
InChI:   InChI=1/C15H11ClN2O2/c16-10-3-1-9(2-4-10)13-8-17-18-15(13)12-6-5-11(19)7-14(12)20/h1-8,19-20H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.718 g/mol  logS: -4.65287  SlogP: 3.8083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200045  Sterimol/B1: 3.28286  Sterimol/B2: 4.2582  Sterimol/B3: 5.67835
  Sterimol/B4: 5.75636  Sterimol/L: 12.2805 
 
 Surface and Volume Properties
  Accessible surface: 484.608  Positive charged surface: 259.478  Negative charged surface: 225.13  Volume: 255.375
  Hydrophobic surface: 345.636  Hydrophilic surface: 138.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.