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PUBCHEM-ZINC05819862

 MMsINC code: MMs03398937
Type: Neutral
Formula: C27H42O2
SMILES:   OC1CC2=CCC3C4CCC(C(O)(C#CCCCC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H42O2/c1-5-6-7-8-15-27(4,29)24-12-11-22-21-10-9-19-18-20(28)13-16-25(19,2)23(21)14-17-26(22,24)3/h9,20-24,28-29H,5-7,10-14,16-18H2,1-4H3/t20-,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)=158.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.631 g/mol  logS: -8.06878  SlogP: 5.87091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444522  Sterimol/B1: 2.74786  Sterimol/B2: 3.4342  Sterimol/B3: 3.7949
  Sterimol/B4: 6.9925  Sterimol/L: 21.4267 
 
 Surface and Volume Properties
  Accessible surface: 685.247  Positive charged surface: 511.561  Negative charged surface: 173.687  Volume: 428.625
  Hydrophobic surface: 520.927  Hydrophilic surface: 164.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.