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NCID-ZINC01591965

 MMsINC code: MMs02246524
Type: Neutral
Formula: C8H13NO4
SMILES:   O(C(=O)C(NC(=O)C)C(=O)C)CC
InChI:   InChI=1/C8H13NO4/c1-4-13-8(12)7(5(2)10)9-6(3)11/h7H,4H2,1-3H3,(H,9,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=27.9341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.84456  SlogP: -0.3568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624338  Sterimol/B1: 2.81471  Sterimol/B2: 3.06612  Sterimol/B3: 3.49073
  Sterimol/B4: 5.39851  Sterimol/L: 13.1358 
 
 Surface and Volume Properties
  Accessible surface: 405.325  Positive charged surface: 253.619  Negative charged surface: 151.706  Volume: 177.5
  Hydrophobic surface: 268.477  Hydrophilic surface: 136.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.