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PUBCHEM-ZINC06267312

 MMsINC code: MMs03648423
Type: Neutral
Formula: C25H40O3
SMILES:   O=C1C2C3CCC(C(CCC(OC)=O)C)C3(CCC2C2(C(C1)CCCC2)C)C
InChI:   InChI=1/C25H40O3/c1-16(8-11-22(27)28-4)18-9-10-19-23-20(12-14-25(18,19)3)24(2)13-6-5-7-17(24)15-21(23)26/h16-20,23H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,23-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.592 g/mol  logS: -8.22848  SlogP: 5.8037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0581224  Sterimol/B1: 1.969  Sterimol/B2: 3.38212  Sterimol/B3: 3.98599
  Sterimol/B4: 6.75836  Sterimol/L: 20.4107 
 
 Surface and Volume Properties
  Accessible surface: 637.479  Positive charged surface: 488.636  Negative charged surface: 148.843  Volume: 402.625
  Hydrophobic surface: 524.317  Hydrophilic surface: 113.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.