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PUBCHEM-ZINC05922928

 MMsINC code: MMs03444808
Type: Neutral
Formula: C29H46O2
SMILES:   O=C1C2=CC(=O)CCC2(C2C(C3CCC(C(CCC(C(C)C)CC)C)C3(CC2)C)C1)C
InChI:   InChI=1/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20+,22+,23-,24+,25+,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.685 g/mol  logS: -11.0905  SlogP: 7.412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0537055  Sterimol/B1: 2.8603  Sterimol/B2: 2.98144  Sterimol/B3: 4.90696
  Sterimol/B4: 5.98398  Sterimol/L: 20.9404 
 
 Surface and Volume Properties
  Accessible surface: 690.86  Positive charged surface: 463.016  Negative charged surface: 227.844  Volume: 460.25
  Hydrophobic surface: 512.044  Hydrophilic surface: 178.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.