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PUBCHEM-ZINC05424117

 MMsINC code: MMs03265679
Type: Neutral
Formula: C9H12O3
SMILES:   OC1=C(C)C(=O)C(CC1=O)(C)C
InChI:   InChI=1/C9H12O3/c1-5-7(11)6(10)4-9(2,3)8(5)12/h11H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -0.76631  SlogP: 1.3865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.225716  Sterimol/B1: 2.5487  Sterimol/B2: 3.3342  Sterimol/B3: 3.41173
  Sterimol/B4: 6.07228  Sterimol/L: 9.64882 
 
 Surface and Volume Properties
  Accessible surface: 344.385  Positive charged surface: 210.672  Negative charged surface: 133.713  Volume: 161.875
  Hydrophobic surface: 209.097  Hydrophilic surface: 135.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03265681
PUBCHEM-ZINC05424117


MMs03265680
PUBCHEM-ZINC05424117