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PUBCHEM-ZINC06615902

 MMsINC code: MMs03821141
Type: Neutral
Formula: C29H50O2
SMILES:   OC1CCC2(C(CC=C3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1(CO)C)C
InChI:   InChI=1/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22+,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)=222.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.717 g/mol  logS: -9.89729  SlogP: 6.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881265  Sterimol/B1: 4.13192  Sterimol/B2: 4.24935  Sterimol/B3: 4.88608
  Sterimol/B4: 6.21688  Sterimol/L: 19.7683 
 
 Surface and Volume Properties
  Accessible surface: 714.222  Positive charged surface: 541.75  Negative charged surface: 172.473  Volume: 470.25
  Hydrophobic surface: 523.273  Hydrophilic surface: 190.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.