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ALFAAESAR-ZINC04095479

 MMsINC code: MMs00024505
Type: Neutral
Formula: C19H24O6
SMILES:   O1C23C(C(C)(C(O)CC2)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(O)=O
InChI:   InChI=1/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.395 g/mol  logS: -1.54854  SlogP: 1.2511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208364  Sterimol/B1: 3.51  Sterimol/B2: 4.154  Sterimol/B3: 4.84162
  Sterimol/B4: 6.08541  Sterimol/L: 12.904 
 
 Surface and Volume Properties
  Accessible surface: 504.663  Positive charged surface: 321.306  Negative charged surface: 183.357  Volume: 312.5
  Hydrophobic surface: 272.224  Hydrophilic surface: 232.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs00024506
ALFAAESAR-ZINC04095479