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PUBCHEM-ZINC05964136

 MMsINC code: MMs03464476
Type: Neutral
Formula: C29H40O2
SMILES:   O=C1c2c(cccc2)C(=O)C(C)=C1CCCCCCCCCCCCCC1CCC=C1
InChI:   InChI=1/C29H40O2/c1-23-25(29(31)27-22-16-15-21-26(27)28(23)30)20-12-10-8-6-4-2-3-5-7-9-11-17-24-18-13-14-19-24/h13,15-16,18,21-22,24H,2-12,14,17,19-20H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.637 g/mol  logS: -10.1756  SlogP: 8.4196  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.020504  Sterimol/B1: 2.1597  Sterimol/B2: 3.70367  Sterimol/B3: 4.09838
  Sterimol/B4: 7.90368  Sterimol/L: 28.5635 
 
 Surface and Volume Properties
  Accessible surface: 846.005  Positive charged surface: 603.677  Negative charged surface: 242.329  Volume: 465.125
  Hydrophobic surface: 745.048  Hydrophilic surface: 100.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.