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PUBCHEM-ZINC04521971

 MMsINC code: MMs03127994
Type: Tautomer
Formula: C10H14O4
SMILES:   OC=1CC(C)C(C(OCC)=O)C(=O)C=1
InChI:   InChI=1/C10H14O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h5-6,9,11H,3-4H2,1-2H3/t6-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=22.6985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.3414  SlogP: 1.2165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0585857  Sterimol/B1: 2.68315  Sterimol/B2: 3.17374  Sterimol/B3: 3.73172
  Sterimol/B4: 5.11792  Sterimol/L: 12.957 
 
 Surface and Volume Properties
  Accessible surface: 402.843  Positive charged surface: 263.567  Negative charged surface: 139.276  Volume: 189.375
  Hydrophobic surface: 253.515  Hydrophilic surface: 149.328
 
 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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Parent related molecule:


MMs03127993
PUBCHEM-ZINC04521971