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IBS-ZINC06719893

 MMsINC code: MMs01967077
Type: Neutral
Formula: C18H17NO4
SMILES:   o1nc(C)c(-c2ccccc2OC)c1-c1ccc(OC)cc1O
InChI:   InChI=1/C18H17NO4/c1-11-17(14-6-4-5-7-16(14)22-3)18(23-19-11)13-9-8-12(21-2)10-15(13)20/h4-10,20H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.337 g/mol  logS: -4.90499  SlogP: 4.03982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2236  Sterimol/B1: 3.41753  Sterimol/B2: 4.12943  Sterimol/B3: 5.72093
  Sterimol/B4: 7.48744  Sterimol/L: 13.5828 
 
 Surface and Volume Properties
  Accessible surface: 546.58  Positive charged surface: 376.111  Negative charged surface: 170.469  Volume: 296.625
  Hydrophobic surface: 466.019  Hydrophilic surface: 80.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.