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OTAVA-ZINC04743827

 MMsINC code: MMs02585212
Type: Neutral
Formula: C25H25NO5
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NCc2ccccc2OC)C1=O
InChI:   InChI=1/C25H25NO5/c1-14-13-30-23-16(3)24-20(11-19(14)23)15(2)18(25(28)31-24)9-10-22(27)26-12-17-7-5-6-8-21(17)29-4/h5-8,11,13H,9-10,12H2,1-4H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -6.63195  SlogP: 5.11374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571101  Sterimol/B1: 2.06519  Sterimol/B2: 3.23731  Sterimol/B3: 5.26907
  Sterimol/B4: 7.942  Sterimol/L: 20.0989 
 
 Surface and Volume Properties
  Accessible surface: 731.46  Positive charged surface: 462.989  Negative charged surface: 262.666  Volume: 404.375
  Hydrophobic surface: 624.543  Hydrophilic surface: 106.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.