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ASINEX-ZINC00077965

 MMsINC code: MMs00070541
Type: Neutral
Formula: C12H17NO4
SMILES:   o1cccc1C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C12H17NO4/c1-8(2)7-9(12(15)16-3)13-11(14)10-5-4-6-17-10/h4-6,8-9H,7H2,1-3H3,(H,13,14)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=39.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -3.25017  SlogP: 1.5971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14034  Sterimol/B1: 2.05472  Sterimol/B2: 3.33904  Sterimol/B3: 4.85201
  Sterimol/B4: 7.96193  Sterimol/L: 12.8312 
 
 Surface and Volume Properties
  Accessible surface: 490.654  Positive charged surface: 313.949  Negative charged surface: 176.705  Volume: 233.875
  Hydrophobic surface: 376.218  Hydrophilic surface: 114.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.