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PUBCHEM-ZINC04099153

 MMsINC code: MMs03091430
Type: Neutral
Formula: C29H48O
SMILES:   OC1CCC2(C(CC=C3C4CCC(C(CCC(C(C)C)=C)C)C4(CCC23)C)C1C)C
InChI:   InChI=1/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24-,25-,26-,27+,28-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.702 g/mol  logS: -10.2031  SlogP: 7.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152246  Sterimol/B1: 3.15379  Sterimol/B2: 3.19436  Sterimol/B3: 6.10591
  Sterimol/B4: 7.57457  Sterimol/L: 17.319 
 
 Surface and Volume Properties
  Accessible surface: 686.099  Positive charged surface: 492.984  Negative charged surface: 193.115  Volume: 459.625
  Hydrophobic surface: 505.632  Hydrophilic surface: 180.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.