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PUBCHEM-ZINC06036320

 MMsINC code: MMs03506144
Type: Neutral
Formula: C27H44O4
SMILES:   O1C(C2=C(CCC(O)C2)C1O)\C=C\1/C2CCC(C(CCCC(O)(C)C)C)C2(CCC/1)
C
InChI:   InChI=1/C27H44O4/c1-17(7-5-13-26(2,3)30)22-11-12-23-18(8-6-14-27(22,23)4)15-24-21-16-19(28)9-10-20(21)25(29)31-24/h15,17,19,22-25,28-30H,5-14,16H2,1-4H3/b18-15-/t17-,19+,22+,23+,24-,25-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.645 g/mol  logS: -6.83225  SlogP: 5.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956093  Sterimol/B1: 3.84283  Sterimol/B2: 4.58916  Sterimol/B3: 5.97708
  Sterimol/B4: 6.25729  Sterimol/L: 19.8286 
 
 Surface and Volume Properties
  Accessible surface: 733.696  Positive charged surface: 553.905  Negative charged surface: 179.791  Volume: 450.75
  Hydrophobic surface: 518.333  Hydrophilic surface: 215.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.