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PUBCHEM-ZINC06036240

 MMsINC code: MMs03506061
Type: Neutral
Formula: C25H42O4
SMILES:   OC1CC(O)CC2CCC3C4CCC(C(CCC(OC)=O)C)C4(CCC3C12C)C
InChI:   InChI=1/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)14-22(27)25(16,3)21(18)11-12-24(19,20)2/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,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)=183.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.607 g/mol  logS: -7.30308  SlogP: 4.5663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128224  Sterimol/B1: 3.35138  Sterimol/B2: 4.96397  Sterimol/B3: 5.20354
  Sterimol/B4: 5.45319  Sterimol/L: 17.7324 
 
 Surface and Volume Properties
  Accessible surface: 651.247  Positive charged surface: 502.96  Negative charged surface: 148.287  Volume: 413.875
  Hydrophobic surface: 481.371  Hydrophilic surface: 169.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.