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IBS-ZINC02121456

 MMsINC code: MMs01790311
Type: Neutral
Formula: C17H24O7
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)C)C1(C(C(C)C2O)C(O)CC1O)C
InChI:   InChI=1/C17H24O7/c1-6-11-14(24-16(6)22)13(21)7(2)12-9(19)5-10(20)17(12,4)15(11)23-8(3)18/h7,9-15,19-21H,1,5H2,2-4H3/t7-,9-,10+,11-,12-,13+,14-,15+,17+/m1/s1

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Potential Energy
Epot(MMFF94)=136.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.372 g/mol  logS: -1.47518  SlogP: -0.2255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276211  Sterimol/B1: 2.21665  Sterimol/B2: 4.34924  Sterimol/B3: 5.43575
  Sterimol/B4: 5.84913  Sterimol/L: 12.4159 
 
 Surface and Volume Properties
  Accessible surface: 498.302  Positive charged surface: 330.039  Negative charged surface: 168.264  Volume: 304.625
  Hydrophobic surface: 256.649  Hydrophilic surface: 241.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.