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PUBCHEM-ZINC04531983

 MMsINC code: MMs03130058
Type: Neutral
Formula: C25H40O4
SMILES:   OC1CC2C(C3CCC(C(CCC(OC)=O)C)C13C)CCC1CC(=O)CCC12C
InChI:   InChI=1/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-16,18-22,27H,5-14H2,1-4H3/t15-,16+,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)=201.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.591 g/mol  logS: -5.94347  SlogP: 4.7745  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105532  Sterimol/B1: 3.06709  Sterimol/B2: 4.51485  Sterimol/B3: 4.88409
  Sterimol/B4: 5.75604  Sterimol/L: 18.7876 
 
 Surface and Volume Properties
  Accessible surface: 642.057  Positive charged surface: 469.484  Negative charged surface: 172.573  Volume: 410.875
  Hydrophobic surface: 471.229  Hydrophilic surface: 170.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.