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NCID-ZINC05460243

 MMsINC code: MMs02463696
Type: Neutral
Formula: C14H20O6
SMILES:   O=C1CC(=O)C(CC1(C(OCC)=O)C)CC(OCC)=O
InChI:   InChI=1/C14H20O6/c1-4-19-12(17)6-9-8-14(3,13(18)20-5-2)11(16)7-10(9)15/h9H,4-8H2,1-3H3/t9-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=29.3959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.308 g/mol  logS: -1.55318  SlogP: 1.0572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0976732  Sterimol/B1: 3.05905  Sterimol/B2: 3.96516  Sterimol/B3: 4.9242
  Sterimol/B4: 5.60483  Sterimol/L: 16.0872 
 
 Surface and Volume Properties
  Accessible surface: 529.445  Positive charged surface: 357.059  Negative charged surface: 172.386  Volume: 269.125
  Hydrophobic surface: 359.098  Hydrophilic surface: 170.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02463697
NCID-ZINC05460243


MMs02463698
NCID-ZINC05460243