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PUBCHEM-ZINC05424282

 MMsINC code: MMs03265881
Type: Tautomer
Formula: C12H18O4
SMILES:   O=C1CCC(=O)C1=C(O)CCC(O)CCC
InChI:   InChI=1/C12H18O4/c1-2-3-8(13)4-5-9(14)12-10(15)6-7-11(12)16/h8,13-14H,2-7H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=25.8533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -1.28076  SlogP: 1.6717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0650497  Sterimol/B1: 2.28815  Sterimol/B2: 3.0993  Sterimol/B3: 3.72262
  Sterimol/B4: 5.36127  Sterimol/L: 14.8275 
 
 Surface and Volume Properties
  Accessible surface: 459.182  Positive charged surface: 306.748  Negative charged surface: 152.435  Volume: 223.25
  Hydrophobic surface: 295.01  Hydrophilic surface: 164.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03265879
PUBCHEM-ZINC05424282