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PUBCHEM-ZINC00402287

 MMsINC code: MMs02676162
Type: Tautomer
Formula: C10H14O4
SMILES:   OC=1C(C(OC)=O)C(CC(=O)C=1C)C
InChI:   InChI=1/C10H14O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h5,8,12H,4H2,1-3H3/t5-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=53.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.03114  SlogP: 1.2165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152507  Sterimol/B1: 1.969  Sterimol/B2: 2.41754  Sterimol/B3: 4.64985
  Sterimol/B4: 5.94686  Sterimol/L: 11.3873 
 
 Surface and Volume Properties
  Accessible surface: 385.995  Positive charged surface: 268.795  Negative charged surface: 117.2  Volume: 186.25
  Hydrophobic surface: 278.075  Hydrophilic surface: 107.92
 
 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:


MMs02676160
PUBCHEM-ZINC00402287