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PUBCHEM-ZINC04532712

 MMsINC code: MMs03130356
Type: Neutral
Formula: C27H46O2
SMILES:   OC1CC2(C(CC1=O)CCC1C3CCC(C(CCCC(C)C)C)C3(CCC12)C)C
InChI:   InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(28)25(29)16-27(19,5)23(20)13-14-26(21,22)4/h17-23,25,29H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23-,25+,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -10.8689  SlogP: 6.6476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791673  Sterimol/B1: 2.94868  Sterimol/B2: 4.06973  Sterimol/B3: 4.5053
  Sterimol/B4: 7.09074  Sterimol/L: 19.0688 
 
 Surface and Volume Properties
  Accessible surface: 669.508  Positive charged surface: 493.129  Negative charged surface: 176.378  Volume: 433.125
  Hydrophobic surface: 505.302  Hydrophilic surface: 164.206
 
 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.