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IBS-ZINC05388903

 MMsINC code: MMs01945113
Type: Neutral
Formula: C16H13NO4
SMILES:   o1ncc(c1-c1ccc(O)cc1O)-c1ccc(OC)cc1
InChI:   InChI=1/C16H13NO4/c1-20-12-5-2-10(3-6-12)14-9-17-21-16(14)13-7-4-11(18)8-15(13)19/h2-9,18-19H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.283 g/mol  logS: -4.17927  SlogP: 3.4284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124831  Sterimol/B1: 2.70153  Sterimol/B2: 3.7095  Sterimol/B3: 4.28893
  Sterimol/B4: 7.63171  Sterimol/L: 12.8012 
 
 Surface and Volume Properties
  Accessible surface: 496.027  Positive charged surface: 323.878  Negative charged surface: 172.15  Volume: 260
  Hydrophobic surface: 363.436  Hydrophilic surface: 132.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.