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PUBCHEM-ZINC05923706

 MMsINC code: MMs03445234
Type: Neutral
Formula: C28H46O3
SMILES:   OC1CC(O)C\C(=C/C=C/2\C3CCC(C(CCCC(O)(CC)C)C)C3(CCC\2)C)\C1=C
InChI:   InChI=1/C28H46O3/c1-6-27(4,31)15-7-9-19(2)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)3/h11-12,19,23-26,29-31H,3,6-10,13-18H2,1-2,4-5H3/b21-11-,22-12+/t19-,23+,24+,25+,26-,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.673 g/mol  logS: -8.10302  SlogP: 6.0948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513763  Sterimol/B1: 3.32363  Sterimol/B2: 4.08962  Sterimol/B3: 4.45529
  Sterimol/B4: 7.64695  Sterimol/L: 21.6123 
 
 Surface and Volume Properties
  Accessible surface: 749.45  Positive charged surface: 540.351  Negative charged surface: 209.098  Volume: 464.5
  Hydrophobic surface: 523.705  Hydrophilic surface: 225.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.