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PUBCHEM-ZINC06591309

MMsINC code: MMs03810330

Type: Neutral
Formula: C25H24O3
SMILES:   Oc1c2c(ccc1C1C3(C(CC=C1C=C)C(=O)C(C)=C(C)C3=O)C)cccc2
InChI:   InChI=1/C25H24O3/c1-5-16-11-13-20-22(26)14(2)15(3)24(28)25(20,4)21(16)19-12-10-17-8-6-7-9-18(17)23(19)27/h5-12,20-21,27H,1,13H2,2-4H3/t20-,21-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=147.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.464 g/mol  logS: -5.54569  SlogP: 5.2558  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.330488  Sterimol/B1: 2.45043  Sterimol/B2: 3.2105  Sterimol/B3: 5.43586
  Sterimol/B4: 8.3409  Sterimol/L: 13.2787 
 
 Surface and Volume Properties
  Accessible surface: 585.55  Positive charged surface: 338.358  Negative charged surface: 236.381  Volume: 365.875
  Hydrophobic surface: 486.02  Hydrophilic surface: 99.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.