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IBS-ZINC02117682

 MMsINC code: MMs01789203
Type: Neutral
Formula: C29H50O2
SMILES:   OC1CC2=CCC3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)CO)C
InChI:   InChI=1/C29H50O2/c1-6-21(19(2)3)8-7-20(4)25-11-12-26-24-10-9-22-17-23(31)13-16-29(22,18-30)27(24)14-15-28(25,26)5/h9,19-21,23-27,30-31H,6-8,10-18H2,1-5H3/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)=184.493 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: 0.172204  Sterimol/B1: 3.24944  Sterimol/B2: 5.54009  Sterimol/B3: 5.69332
  Sterimol/B4: 6.17925  Sterimol/L: 15.9275 
 
 Surface and Volume Properties
  Accessible surface: 699.669  Positive charged surface: 531.536  Negative charged surface: 168.134  Volume: 473.625
  Hydrophobic surface: 515.061  Hydrophilic surface: 184.608
 
 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.