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NCID-ZINC01696250

MMsINC code: MMs02327029

Type: Ionized
Formula: C9H15N2O4-
SMILES:   OCC(NC(=O)C1(N)CCCC1)C(=O)[O-]
InChI:   InChI=1/C9H16N2O4/c10-9(3-1-2-4-9)8(15)11-6(5-12)7(13)14/h6,12H,1-5,10H2,(H,11,15)(H,13,14)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=40.0191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.229 g/mol  logS: -0.46414  SlogP: -2.5151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131705  Sterimol/B1: 3.27583  Sterimol/B2: 3.49322  Sterimol/B3: 3.58608
  Sterimol/B4: 4.63773  Sterimol/L: 11.6629 
 
 Surface and Volume Properties
  Accessible surface: 410.555  Positive charged surface: 263.376  Negative charged surface: 147.179  Volume: 194.5
  Hydrophobic surface: 229.994  Hydrophilic surface: 180.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs02327028
NCID-ZINC01696250