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PUBCHEM-ZINC05761432

 MMsINC code: MMs03374701
Type: Neutral
Formula: C30H48O
SMILES:   O=C1CCC2(C(CCC3C2=CCC2(C4CCC(C(C)C)C4(CCC23C)C)C)C1(C)C)C
InChI:   InChI=1/C30H48O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-24H,9-12,14-18H2,1-8H3/t20-,22+,23+,24-,27-,28-,29+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=256.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.713 g/mol  logS: -10.7344  SlogP: 8.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962709  Sterimol/B1: 3.74131  Sterimol/B2: 3.97448  Sterimol/B3: 4.41739
  Sterimol/B4: 4.58027  Sterimol/L: 17.8143 
 
 Surface and Volume Properties
  Accessible surface: 637.297  Positive charged surface: 444.604  Negative charged surface: 192.692  Volume: 458.125
  Hydrophobic surface: 484.664  Hydrophilic surface: 152.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.