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PUBCHEM-ZINC05962852

 MMsINC code: MMs03463139
Type: Neutral
Formula: C25H32O3
SMILES:   O1C2=C(CCCCCC2CC(C)C)C(O)=C(C(C2CC2)c2ccccc2)C1=O
InChI:   InChI=1/C25H32O3/c1-16(2)15-19-11-7-4-8-12-20-23(26)22(25(27)28-24(19)20)21(18-13-14-18)17-9-5-3-6-10-17/h3,5-6,9-10,16,18-19,21,26H,4,7-8,11-15H2,1-2H3/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.528 g/mol  logS: -7.91874  SlogP: 6.4296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219812  Sterimol/B1: 2.44721  Sterimol/B2: 3.21101  Sterimol/B3: 6.77968
  Sterimol/B4: 8.80616  Sterimol/L: 13.7838 
 
 Surface and Volume Properties
  Accessible surface: 632.693  Positive charged surface: 431.662  Negative charged surface: 201.031  Volume: 391.875
  Hydrophobic surface: 529.151  Hydrophilic surface: 103.542
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.