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FRINTON-ZINC03122542

 MMsINC code: MMs01728083
Type: Tautomer
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)=71.2995 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: 0.417341  Sterimol/B1: 2.74779  Sterimol/B2: 3.66246  Sterimol/B3: 4.00291
  Sterimol/B4: 5.78428  Sterimol/L: 9.68386 
 
 Surface and Volume Properties
  Accessible surface: 386.455  Positive charged surface: 220.02  Negative charged surface: 166.434  Volume: 190.75
  Hydrophobic surface: 278.874  Hydrophilic surface: 107.581
 
 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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Parent related molecule:


MMs01728082
FRINTON-ZINC03122542