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IFLAB-ZINC02456662

 MMsINC code: MMs01989846
Type: Neutral
Formula: C9H16N2O3
SMILES:   OC(=O)C(=O)N1CCN(CC1)C(C)C
InChI:   InChI=1/C9H16N2O3/c1-7(2)10-3-5-11(6-4-10)8(12)9(13)14/h7H,3-6H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=82.4519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.35411  SlogP: -0.3764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14291  Sterimol/B1: 2.47746  Sterimol/B2: 2.56704  Sterimol/B3: 4.16016
  Sterimol/B4: 5.03092  Sterimol/L: 12.4555 
 
 Surface and Volume Properties
  Accessible surface: 396.352  Positive charged surface: 286.876  Negative charged surface: 109.476  Volume: 193.125
  Hydrophobic surface: 225.067  Hydrophilic surface: 171.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.