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PUBCHEM-ZINC04831180

 MMsINC code: MMs03177015
Type: Neutral
Formula: C29H48O
SMILES:   O=C1CCC2(C(=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1(C)C)C
InChI:   InChI=1/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h14,19-24H,8-13,15-18H2,1-7H3/t20-,21-,22+,23+,24-,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.702 g/mol  logS: -10.9545  SlogP: 8.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790921  Sterimol/B1: 3.10991  Sterimol/B2: 4.08691  Sterimol/B3: 4.6859
  Sterimol/B4: 6.8661  Sterimol/L: 20.338 
 
 Surface and Volume Properties
  Accessible surface: 688.784  Positive charged surface: 495.475  Negative charged surface: 193.308  Volume: 458.875
  Hydrophobic surface: 537.613  Hydrophilic surface: 151.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.