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PUBCHEM-ZINC05820884

 MMsINC code: MMs03399897
Type: Neutral
Formula: C12H22O4
SMILES:   O(C(C(CC(O)=O)C)CCCCC)C(=O)C
InChI:   InChI=1/C12H22O4/c1-4-5-6-7-11(16-10(3)13)9(2)8-12(14)15/h9,11H,4-8H2,1-3H3,(H,14,15)/t9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=18.5693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -2.36201  SlogP: 2.6092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786768  Sterimol/B1: 3.20752  Sterimol/B2: 3.34999  Sterimol/B3: 3.7431
  Sterimol/B4: 6.02985  Sterimol/L: 15.4816 
 
 Surface and Volume Properties
  Accessible surface: 487.705  Positive charged surface: 342.92  Negative charged surface: 144.785  Volume: 238.75
  Hydrophobic surface: 331.538  Hydrophilic surface: 156.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03399898
PUBCHEM-ZINC05820884