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PUBCHEM-ZINC05734915

 MMsINC code: MMs03365063
Type: Neutral
Formula: C25H40O5
SMILES:   OC1CC2C(C3CCC(C(CCC(OC)=O)C)C13C)C(O)CC1CC(=O)CCC12C
InChI:   InChI=1/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-15,17-21,23,27-28H,5-13H2,1-4H3/t14-,15+,17-,18-,19+,20+,21+,23+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.59 g/mol  logS: -4.59881  SlogP: 3.7453  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1261  Sterimol/B1: 2.27853  Sterimol/B2: 4.69356  Sterimol/B3: 6.03565
  Sterimol/B4: 6.71098  Sterimol/L: 16.6286 
 
 Surface and Volume Properties
  Accessible surface: 639.191  Positive charged surface: 470.843  Negative charged surface: 168.348  Volume: 413.625
  Hydrophobic surface: 449.628  Hydrophilic surface: 189.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.