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PUBCHEM-ZINC05924973

 MMsINC code: MMs03445893
Type: Neutral
Formula: C8H12O4
SMILES:   O(C(CC)C)C(=O)\C=C\C(O)=O
InChI:   InChI=1/C8H12O4/c1-3-6(2)12-8(11)5-4-7(9)10/h4-6H,3H2,1-2H3,(H,9,10)/b5-4+/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=2.89479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.35656  SlogP: 0.9689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676691  Sterimol/B1: 2.15028  Sterimol/B2: 2.77245  Sterimol/B3: 3.32361
  Sterimol/B4: 5.91822  Sterimol/L: 12.951 
 
 Surface and Volume Properties
  Accessible surface: 389.964  Positive charged surface: 233.634  Negative charged surface: 156.33  Volume: 169.875
  Hydrophobic surface: 211.375  Hydrophilic surface: 178.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03445894
PUBCHEM-ZINC05924973