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PUBCHEM-ZINC04532961

 MMsINC code: MMs03130486
Type: Neutral
Formula: C25H40O3
SMILES:   OC1CC2C(C3CCC(C(CCC(OC)=O)C)C13C)CCC1C=CCCC12C
InChI:   InChI=1/C25H40O3/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/h5,7,16-22,26H,6,8-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.592 g/mol  logS: -6.85652  SlogP: 5.3715  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0582301  Sterimol/B1: 2.71745  Sterimol/B2: 3.29047  Sterimol/B3: 4.03744
  Sterimol/B4: 6.62423  Sterimol/L: 20.3751 
 
 Surface and Volume Properties
  Accessible surface: 634.896  Positive charged surface: 492.27  Negative charged surface: 142.627  Volume: 404.5
  Hydrophobic surface: 496.88  Hydrophilic surface: 138.016
 
 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.