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IBS-ZINC06662727

 MMsINC code: MMs01963117
Type: Neutral
Formula: C25H23NO4
SMILES:   o1nc(C)c(-c2ccccc2OC)c1-c1ccc(OCc2ccc(cc2)C)cc1O
InChI:   InChI=1/C25H23NO4/c1-16-8-10-18(11-9-16)15-29-19-12-13-20(22(27)14-19)25-24(17(2)26-30-25)21-6-4-5-7-23(21)28-3/h4-14,27H,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -7.14681  SlogP: 6.18504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808245  Sterimol/B1: 4.97202  Sterimol/B2: 4.99061  Sterimol/B3: 5.19031
  Sterimol/B4: 6.23924  Sterimol/L: 19.511 
 
 Surface and Volume Properties
  Accessible surface: 706.174  Positive charged surface: 444.153  Negative charged surface: 262.021  Volume: 393.375
  Hydrophobic surface: 627.642  Hydrophilic surface: 78.532
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.