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NCID-ZINC01602743

 MMsINC code: MMs02255523
Type: Ionized
Formula: C9H14NO4-
SMILES:   O=C(C(CC(NC(=O)C)C(=O)[O-])C)C
InChI:   InChI=1/C9H15NO4/c1-5(6(2)11)4-8(9(13)14)10-7(3)12/h5,8H,4H2,1-3H3,(H,10,12)(H,13,14)/p-1/t5-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=26.2806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.214 g/mol  logS: -0.65093  SlogP: -1.1438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228019  Sterimol/B1: 2.15198  Sterimol/B2: 4.7257  Sterimol/B3: 4.84952
  Sterimol/B4: 4.97531  Sterimol/L: 10.7411 
 
 Surface and Volume Properties
  Accessible surface: 407.837  Positive charged surface: 225.806  Negative charged surface: 182.031  Volume: 190.75
  Hydrophobic surface: 235.784  Hydrophilic surface: 172.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs02255522
NCID-ZINC01602743