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IFLAB-ZINC02457179

 MMsINC code: MMs01990290
Type: Neutral
Formula: C8H14N2O4
SMILES:   OC(=O)C(=O)N1CCN(CC1)CCO
InChI:   InChI=1/C8H14N2O4/c11-6-5-9-1-3-10(4-2-9)7(12)8(13)14/h11H,1-6H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=89.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.21 g/mol  logS: 0.50285  SlogP: -1.7925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949619  Sterimol/B1: 2.37625  Sterimol/B2: 2.99919  Sterimol/B3: 3.39534
  Sterimol/B4: 5.20634  Sterimol/L: 12.4834 
 
 Surface and Volume Properties
  Accessible surface: 394.288  Positive charged surface: 305.634  Negative charged surface: 88.6544  Volume: 181.625
  Hydrophobic surface: 209.569  Hydrophilic surface: 184.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.