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PUBCHEM-ZINC06036327

 MMsINC code: MMs03506151
Type: Neutral
Formula: C27H46O3
SMILES:   OC1CC2=CC(O)C3C4CCC(C(CCCC(O)(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.662 g/mol  logS: -7.15257  SlogP: 5.4744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582996  Sterimol/B1: 2.10712  Sterimol/B2: 3.05397  Sterimol/B3: 4.94969
  Sterimol/B4: 6.56627  Sterimol/L: 21.3051 
 
 Surface and Volume Properties
  Accessible surface: 690.188  Positive charged surface: 520.547  Negative charged surface: 169.64  Volume: 444.5
  Hydrophobic surface: 483.455  Hydrophilic surface: 206.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.