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PUBCHEM-ZINC05820898

 MMsINC code: MMs03399910
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+/m1/s1

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Potential Energy
Epot(MMFF94)=22.137 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: 0.0540307  Sterimol/B1: 2.69776  Sterimol/B2: 3.30076  Sterimol/B3: 4.03346
  Sterimol/B4: 6.07492  Sterimol/L: 15.5596 
 
 Surface and Volume Properties
  Accessible surface: 489.445  Positive charged surface: 341.087  Negative charged surface: 148.358  Volume: 240.875
  Hydrophobic surface: 330.984  Hydrophilic surface: 158.461
 
 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


MMs03399911
PUBCHEM-ZINC05820898