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PUBCHEM-ZINC06491672

 MMsINC code: MMs03765289
Type: Neutral
Formula: C30H48O
SMILES:   OC1CCC23C(CCC4C2(CCC2(C)C4(CC=C2C(CCC=C(C)C)C)C)C3)C1(C)C
InChI:   InChI=1/C30H48O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,13,21,23-25,31H,8,10-12,14-19H2,1-7H3/t21-,23+,24-,25+,27-,28+,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.713 g/mol  logS: -10.118  SlogP: 8.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988076  Sterimol/B1: 2.00393  Sterimol/B2: 4.17748  Sterimol/B3: 5.98608
  Sterimol/B4: 6.91878  Sterimol/L: 19.2557 
 
 Surface and Volume Properties
  Accessible surface: 692.929  Positive charged surface: 506.04  Negative charged surface: 186.889  Volume: 472.125
  Hydrophobic surface: 553.238  Hydrophilic surface: 139.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.