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ACROSORGANICS-ZINC04262122

 MMsINC code: MMs00017251
Type: Neutral
Formula: C11H16O4
SMILES:   OC1C(O)C(=CC=C1C(C)(C)C)C(O)=O
InChI:   InChI=1/C11H16O4/c1-11(2,3)7-5-4-6(10(14)15)8(12)9(7)13/h4-5,8-9,12-13H,1-3H3,(H,14,15)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=52.4636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.245 g/mol  logS: -1.91398  SlogP: 0.7053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146479  Sterimol/B1: 2.7372  Sterimol/B2: 3.48949  Sterimol/B3: 3.73818
  Sterimol/B4: 5.29916  Sterimol/L: 12.0125 
 
 Surface and Volume Properties
  Accessible surface: 404.177  Positive charged surface: 267.876  Negative charged surface: 136.3  Volume: 203.5
  Hydrophobic surface: 196.589  Hydrophilic surface: 207.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00017252
ACROSORGANICS-ZINC04262122