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PUBCHEM-ZINC06581862

 MMsINC code: MMs03807844
Type: Neutral
Formula: C25H30O3
SMILES:   O1C2=C(CCCCCC2CC2CC2)C(O)=C(C(C2CC2)c2ccccc2)C1=O
InChI:   InChI=1/C25H30O3/c26-23-20-10-6-2-5-9-19(15-16-11-12-16)24(20)28-25(27)22(23)21(18-13-14-18)17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19,21,26H,2,5-6,9-15H2/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.512 g/mol  logS: -7.8167  SlogP: 6.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26532  Sterimol/B1: 2.36609  Sterimol/B2: 5.77965  Sterimol/B3: 6.01746
  Sterimol/B4: 8.05055  Sterimol/L: 13.8876 
 
 Surface and Volume Properties
  Accessible surface: 619.555  Positive charged surface: 417.642  Negative charged surface: 201.912  Volume: 385.875
  Hydrophobic surface: 528.202  Hydrophilic surface: 91.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.