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SIAL-ZINC04544088

 MMsINC code: MMs03921708
Type: Neutral
Formula: C21H36O4
SMILES:   O1C(C(C\C(=C/C(C(=O)C(C(O)C(CC)C)C)C)\C)C)C(CC)C1=O
InChI:   InChI=1/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3/b12-10+/t13-,14-,15+,16+,17+,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.515 g/mol  logS: -3.72375  SlogP: 4.1588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088532  Sterimol/B1: 2.93142  Sterimol/B2: 3.87072  Sterimol/B3: 4.2168
  Sterimol/B4: 8.94512  Sterimol/L: 17.5957 
 
 Surface and Volume Properties
  Accessible surface: 670.412  Positive charged surface: 417.686  Negative charged surface: 236.59  Volume: 381.875
  Hydrophobic surface: 437.435  Hydrophilic surface: 232.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.