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FRINTON-ZINC03122542

 MMsINC code: MMs01728082
Type: Neutral
Formula: C10H14O4
SMILES:   O=C(/C(/C(=C(\O)/C)/C(=O)C)=C(/O)\C)C
InChI:   InChI=1/C10H14O4/c1-5(11)9(6(2)12)10(7(3)13)8(4)14/h11,13H,1-4H3/b9-5+,10-7+

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Potential Energy
Epot(MMFF94)=63.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -0.66166  SlogP: 1.8284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.641981  Sterimol/B1: 2.45156  Sterimol/B2: 2.52495  Sterimol/B3: 5.57647
  Sterimol/B4: 5.59436  Sterimol/L: 9.96185 
 
 Surface and Volume Properties
  Accessible surface: 384.611  Positive charged surface: 198.419  Negative charged surface: 186.192  Volume: 192.5
  Hydrophobic surface: 249.641  Hydrophilic surface: 134.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01728083
FRINTON-ZINC03122542