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IBS-ZINC05451214

 MMsINC code: MMs01947966
Type: Neutral
Formula: C15H11NO3
SMILES:   o1ncc(c1-c1ccc(O)cc1O)-c1ccccc1
InChI:   InChI=1/C15H11NO3/c17-11-6-7-12(14(18)8-11)15-13(9-16-19-15)10-4-2-1-3-5-10/h1-9,17-18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.257 g/mol  logS: -4.12889  SlogP: 3.4198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133772  Sterimol/B1: 2.39764  Sterimol/B2: 3.10415  Sterimol/B3: 3.77774
  Sterimol/B4: 7.62354  Sterimol/L: 11.8582 
 
 Surface and Volume Properties
  Accessible surface: 451.7  Positive charged surface: 268.173  Negative charged surface: 183.528  Volume: 234.75
  Hydrophobic surface: 328.697  Hydrophilic surface: 123.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.