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ASINEX-ZINC00260477

 MMsINC code: MMs00101731
Type: Neutral
Formula: C11H15NO4
SMILES:   o1cccc1C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=31.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -2.83784  SlogP: 1.5087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139701  Sterimol/B1: 2.00009  Sterimol/B2: 3.43896  Sterimol/B3: 4.76353
  Sterimol/B4: 6.49343  Sterimol/L: 12.9945 
 
 Surface and Volume Properties
  Accessible surface: 454.437  Positive charged surface: 259.966  Negative charged surface: 194.47  Volume: 214.375
  Hydrophobic surface: 283.746  Hydrophilic surface: 170.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00101732
ASINEX-ZINC00260477