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PUBCHEM-ZINC05358123

 MMsINC code: MMs03247688
Type: Neutral
Formula: C21H36O4
SMILES:   O1C/C(/CCC(O)C1(CCCC(C(=O)\C=C(/C(C)C)\C)C)C)=C/CO
InChI:   InChI=1/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H3/b17-13+,18-10-/t16-,20+,21+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.515 g/mol  logS: -3.61107  SlogP: 3.8129  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0526206  Sterimol/B1: 3.41953  Sterimol/B2: 4.70196  Sterimol/B3: 5.48076
  Sterimol/B4: 5.60006  Sterimol/L: 18.6482 
 
 Surface and Volume Properties
  Accessible surface: 660.032  Positive charged surface: 488.729  Negative charged surface: 171.303  Volume: 375.375
  Hydrophobic surface: 457.347  Hydrophilic surface: 202.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.