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PUBCHEM-ZINC05225862

 MMsINC code: MMs03225583
Type: Neutral
Formula: C25H36O5
SMILES:   O(C(=O)C)C1CC2C(C3CC=C(C(=O)C)C13C)CCC1CC(OC(=O)C)CCC12C
InChI:   InChI=1/C25H36O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h8,17-19,21-23H,6-7,9-13H2,1-5H3/t17-,18-,19+,21+,22+,23+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.558 g/mol  logS: -5.38599  SlogP: 4.6277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.254476  Sterimol/B1: 2.17488  Sterimol/B2: 2.55715  Sterimol/B3: 6.96031
  Sterimol/B4: 9.98421  Sterimol/L: 15.7781 
 
 Surface and Volume Properties
  Accessible surface: 666.735  Positive charged surface: 434.019  Negative charged surface: 232.716  Volume: 414.875
  Hydrophobic surface: 528.438  Hydrophilic surface: 138.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.