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PUBCHEM-ZINC05114537

 MMsINC code: MMs03202676
Type: Tautomer
Formula: C9H10O4
SMILES:   O(C)C=1C(=O)C(=O)C(C)=C(O)C=1C
InChI:   InChI=1/C9H10O4/c1-4-6(10)5(2)9(13-3)8(12)7(4)11/h10H,1-3H3

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Potential Energy
Epot(MMFF94)=53.5216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -1.20811  SlogP: 0.8906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0543191  Sterimol/B1: 2.65398  Sterimol/B2: 2.71782  Sterimol/B3: 3.98514
  Sterimol/B4: 4.89008  Sterimol/L: 11.0381 
 
 Surface and Volume Properties
  Accessible surface: 358.087  Positive charged surface: 232.869  Negative charged surface: 125.218  Volume: 167.75
  Hydrophobic surface: 240.513  Hydrophilic surface: 117.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03202674
PUBCHEM-ZINC05114537