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PUBCHEM-ZINC04532012

 MMsINC code: MMs03130081
Type: Neutral
Formula: C25H42O3
SMILES:   OC1CC2C(C3CCC(C(CCC(OC)=O)C)C13C)CCC1CCCCC12C
InChI:   InChI=1/C25H42O3/c1-16(8-13-23(27)28-4)19-11-12-20-18-10-9-17-7-5-6-14-24(17,2)21(18)15-22(26)25(19,20)3/h16-22,26H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.608 g/mol  logS: -8.02084  SlogP: 5.5955  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0723843  Sterimol/B1: 2.80521  Sterimol/B2: 3.40248  Sterimol/B3: 3.89304
  Sterimol/B4: 7.96991  Sterimol/L: 18.0498 
 
 Surface and Volume Properties
  Accessible surface: 638.034  Positive charged surface: 504.823  Negative charged surface: 133.21  Volume: 408.875
  Hydrophobic surface: 526.494  Hydrophilic surface: 111.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.