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PUBCHEM-ZINC06068887

 MMsINC code: MMs03521786
Type: Neutral
Formula: C29H44O2
SMILES:   O1c2c(CCC1(CC\C=C(/CC\C=C(/CCC=C(C)C)\C)\C)C)c(C)c(O)c(C)c2C
InChI:   InChI=1/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14-,22-16-/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.669 g/mol  logS: -7.84291  SlogP: 8.60053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316091  Sterimol/B1: 2.70243  Sterimol/B2: 3.33144  Sterimol/B3: 8.25369
  Sterimol/B4: 9.98638  Sterimol/L: 14.6588 
 
 Surface and Volume Properties
  Accessible surface: 741.817  Positive charged surface: 511.01  Negative charged surface: 230.807  Volume: 479.875
  Hydrophobic surface: 660.447  Hydrophilic surface: 81.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.