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PUBCHEM-ZINC04096713

 MMsINC code: MMs03090047
Type: Neutral
Formula: C27H46O2
SMILES:   OC1C2C3CCC(C(CCCC(C)C)C)C3(CCC2C2(C(C1)CC(=O)CC2)C)C
InChI:   InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19-,21+,22+,23-,24-,25-,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -9.29527  SlogP: 6.6476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847719  Sterimol/B1: 3.17126  Sterimol/B2: 4.31772  Sterimol/B3: 4.45493
  Sterimol/B4: 6.93967  Sterimol/L: 18.7387 
 
 Surface and Volume Properties
  Accessible surface: 668.886  Positive charged surface: 486.286  Negative charged surface: 182.6  Volume: 434.5
  Hydrophobic surface: 503.33  Hydrophilic surface: 165.556
 
 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.