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ASINEX-ZINC04155958

 MMsINC code: MMs00311392
Type: Neutral
Formula: C11H13NO4
SMILES:   O=C1N(CC(O)=O)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C11H13NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)/t5-,6+,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=77.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.69807  SlogP: 0.1021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154584  Sterimol/B1: 2.50081  Sterimol/B2: 3.17434  Sterimol/B3: 4.3329
  Sterimol/B4: 4.81165  Sterimol/L: 12.3441 
 
 Surface and Volume Properties
  Accessible surface: 402.53  Positive charged surface: 253.498  Negative charged surface: 149.031  Volume: 195.875
  Hydrophobic surface: 224.981  Hydrophilic surface: 177.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00311393
ASINEX-ZINC04155958