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PUBCHEM-ZINC04097088

 MMsINC code: MMs03090251
Type: Neutral
Formula: C27H46O3
SMILES:   OC1CC2=CC(O)C3C4CCC(C(CCCC(CO)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17-,18-,20+,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)=151.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.662 g/mol  logS: -7.21514  SlogP: 5.3319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056071  Sterimol/B1: 2.029  Sterimol/B2: 3.54653  Sterimol/B3: 5.13773
  Sterimol/B4: 5.91503  Sterimol/L: 22.2881 
 
 Surface and Volume Properties
  Accessible surface: 696.921  Positive charged surface: 538.897  Negative charged surface: 158.024  Volume: 445.5
  Hydrophobic surface: 492.023  Hydrophilic surface: 204.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.