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PUBCHEM-ZINC05358716

 MMsINC code: MMs03247862
Type: Neutral
Formula: C29H48O2
SMILES:   OC1C2CC(O)CCC2(C2=C(C1)C1(CCC(C(CCC(C(C)C)=C)C)C1(CC2)C)C)C
InChI:   InChI=1/C29H48O2/c1-18(2)19(3)8-9-20(4)22-11-14-29(7)24-17-26(31)25-16-21(30)10-13-27(25,5)23(24)12-15-28(22,29)6/h18,20-22,25-26,30-31H,3,8-17H2,1-2,4-7H3/t20-,21+,22-,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)=200.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.701 g/mol  logS: -8.98704  SlogP: 7.0598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864766  Sterimol/B1: 1.969  Sterimol/B2: 3.42763  Sterimol/B3: 5.34728
  Sterimol/B4: 6.62821  Sterimol/L: 19.6493 
 
 Surface and Volume Properties
  Accessible surface: 684.224  Positive charged surface: 502.099  Negative charged surface: 182.126  Volume: 465.875
  Hydrophobic surface: 490.934  Hydrophilic surface: 193.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.