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PUBCHEM-ZINC05424117

 MMsINC code: MMs03265681
Type: Tautomer
Formula: C9H12O3
SMILES:   O=C1C(C)C(=O)C(=O)CC1(C)C
InChI:   InChI=1/C9H12O3/c1-5-7(11)6(10)4-9(2,3)8(5)12/h5H,4H2,1-3H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -0.9845  SlogP: 0.7597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.391014  Sterimol/B1: 2.5294  Sterimol/B2: 3.03109  Sterimol/B3: 4.1775
  Sterimol/B4: 5.36263  Sterimol/L: 9.17529 
 
 Surface and Volume Properties
  Accessible surface: 332.117  Positive charged surface: 179.207  Negative charged surface: 152.91  Volume: 160.375
  Hydrophobic surface: 169.446  Hydrophilic surface: 162.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03265679
PUBCHEM-ZINC05424117