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PUBCHEM-ZINC04096715

 MMsINC code: MMs03090049
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)=177.626 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: 0.0622556  Sterimol/B1: 2.13702  Sterimol/B2: 4.35024  Sterimol/B3: 5.14264
  Sterimol/B4: 5.46888  Sterimol/L: 20.6861 
 
 Surface and Volume Properties
  Accessible surface: 671.917  Positive charged surface: 493.111  Negative charged surface: 178.806  Volume: 434.875
  Hydrophobic surface: 507.314  Hydrophilic surface: 164.603
 
 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.