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NCID-ZINC01729606

 MMsINC code: MMs02352733
Type: Ionized
Formula: C8H13N2O4-
SMILES:   O=C([O-])CN1CC[NH+](CC1)CC(=O)[O-]
InChI:   InChI=1/C8H14N2O4/c11-7(12)5-9-1-2-10(4-3-9)6-8(13)14/h1-6H2,(H,11,12)(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=69.2158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.202 g/mol  logS: -0.02335  SlogP: -5.3133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123615  Sterimol/B1: 2.59228  Sterimol/B2: 2.66858  Sterimol/B3: 4.1381
  Sterimol/B4: 4.83618  Sterimol/L: 12.8568 
 
 Surface and Volume Properties
  Accessible surface: 388.111  Positive charged surface: 249.874  Negative charged surface: 138.236  Volume: 181.125
  Hydrophobic surface: 190.405  Hydrophilic surface: 197.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs02352732
NCID-ZINC01729606