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PUBCHEM-ZINC06067919

 MMsINC code: MMs03520884
Type: Neutral
Formula: C27H38O2
SMILES:   OC1CC2=CCC3C4CCC(C(O)(C#CCCC#C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H38O2/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/h1,9,20-24,28-29H,6-7,10-14,16-18H2,2-4H3/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)=167.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.599 g/mol  logS: -7.5117  SlogP: 5.09412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493674  Sterimol/B1: 2.25156  Sterimol/B2: 3.63944  Sterimol/B3: 4.84212
  Sterimol/B4: 5.11641  Sterimol/L: 22.5338 
 
 Surface and Volume Properties
  Accessible surface: 679.489  Positive charged surface: 463.2  Negative charged surface: 216.289  Volume: 423.375
  Hydrophobic surface: 522.848  Hydrophilic surface: 156.641
 
 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.