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ALFAAESAR-ZINC04025066

 MMsINC code: MMs00024487
Type: Tautomer
Formula: C9H12O4
SMILES:   OC=1CC(C)C(C(OC)=O)C(=O)C=1
InChI:   InChI=1/C9H12O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h4-5,8,10H,3H2,1-2H3/t5-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=24.8517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -1.01419  SlogP: 0.8264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0728871  Sterimol/B1: 2.19046  Sterimol/B2: 2.8497  Sterimol/B3: 3.01241
  Sterimol/B4: 6.53305  Sterimol/L: 11.7164 
 
 Surface and Volume Properties
  Accessible surface: 366.738  Positive charged surface: 249.584  Negative charged surface: 117.154  Volume: 169.625
  Hydrophobic surface: 237.07  Hydrophilic surface: 129.668
 
 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:


MMs00024486
ALFAAESAR-ZINC04025066