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PUBCHEM-ZINC05759192

 MMsINC code: MMs03373182
Type: Neutral
Formula: C27H46O3
SMILES:   OC1CC2=CC(O)C3C4CCC(C(C(O)CCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O3/c1-16(2)6-9-23(29)17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19-,20+,21-,22-,23+,24+,25-,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.662 g/mol  logS: -6.71368  SlogP: 5.3303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441213  Sterimol/B1: 3.30539  Sterimol/B2: 3.90494  Sterimol/B3: 4.10826
  Sterimol/B4: 4.86645  Sterimol/L: 21.3177 
 
 Surface and Volume Properties
  Accessible surface: 684.516  Positive charged surface: 517.263  Negative charged surface: 167.253  Volume: 444.375
  Hydrophobic surface: 483.158  Hydrophilic surface: 201.358
 
 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.