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PUBCHEM-ZINC02382742

 MMsINC code: MMs02886171
Type: Tautomer
Formula: C10H12O5
SMILES:   O=C1CC(CC(=O)C1=C(O)CC)C(O)=O
InChI:   InChI=1/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)/b9-6-/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=23.2594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.201 g/mol  logS: -0.31686  SlogP: 0.8413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102716  Sterimol/B1: 2.15625  Sterimol/B2: 2.41843  Sterimol/B3: 4.26654
  Sterimol/B4: 5.59851  Sterimol/L: 11.7707 
 
 Surface and Volume Properties
  Accessible surface: 390.641  Positive charged surface: 225.267  Negative charged surface: 165.374  Volume: 186.75
  Hydrophobic surface: 178.871  Hydrophilic surface: 211.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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:


MMs02886166
PUBCHEM-ZINC02382742