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PUBCHEM-ZINC06036332

 MMsINC code: MMs03506156
Type: Neutral
Formula: C28H46O3
SMILES:   OC1CC(CO)C(=C)/C(/C1)=C/C=C/1\C2CCC(C(CCCC(O)(C)C)C)C2(CCC\1
)C
InChI:   InChI=1/C28H46O3/c1-19(8-6-14-27(3,4)31)25-12-13-26-21(9-7-15-28(25,26)5)10-11-22-16-24(30)17-23(18-29)20(22)2/h10-11,19,23-26,29-31H,2,6-9,12-18H2,1,3-5H3/b21-10-,22-11+/t19-,23-,24-,25-,26+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.673 g/mol  logS: -7.97118  SlogP: 5.9523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611733  Sterimol/B1: 3.63227  Sterimol/B2: 4.30292  Sterimol/B3: 4.79237
  Sterimol/B4: 8.31461  Sterimol/L: 19.1165 
 
 Surface and Volume Properties
  Accessible surface: 740.006  Positive charged surface: 553.923  Negative charged surface: 186.083  Volume: 464.75
  Hydrophobic surface: 527.339  Hydrophilic surface: 212.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.