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PUBCHEM-ZINC05964135

 MMsINC code: MMs03464475
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4278 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: 0.0155763  Sterimol/B1: 2.10378  Sterimol/B2: 2.81149  Sterimol/B3: 4.39457
  Sterimol/B4: 7.98386  Sterimol/L: 28.4365 
 
 Surface and Volume Properties
  Accessible surface: 846.964  Positive charged surface: 603.353  Negative charged surface: 243.611  Volume: 466.625
  Hydrophobic surface: 751.27  Hydrophilic surface: 95.694
 
 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.