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ASINEX-ZINC00376463

 MMsINC code: MMs00126246
Type: Neutral
Formula: C11H16O4
SMILES:   o1c(C(C)(C)C)c(CO)c(C(O)=O)c1C
InChI:   InChI=1/C11H16O4/c1-6-8(10(13)14)7(5-12)9(15-6)11(2,3)4/h12H,5H2,1-4H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=42.6324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.245 g/mol  logS: -1.95604  SlogP: 2.34242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160887  Sterimol/B1: 2.36258  Sterimol/B2: 3.26719  Sterimol/B3: 3.92421
  Sterimol/B4: 7.13288  Sterimol/L: 10.8093 
 
 Surface and Volume Properties
  Accessible surface: 420.537  Positive charged surface: 264.317  Negative charged surface: 156.22  Volume: 208.375
  Hydrophobic surface: 230.361  Hydrophilic surface: 190.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00126247
ASINEX-ZINC00376463