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PUBCHEM-ZINC06293749

 MMsINC code: MMs03661314
Type: Ionized
Formula: C9H15N2O5-
SMILES:   O=C(NC(CCCC([NH3+])C(=O)[O-])C(=O)[O-])C
InChI:   InChI=1/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=20.3674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.228 g/mol  logS: -0.55533  SlogP: -4.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076701  Sterimol/B1: 2.42627  Sterimol/B2: 2.64304  Sterimol/B3: 3.36872
  Sterimol/B4: 7.70603  Sterimol/L: 12.3184 
 
 Surface and Volume Properties
  Accessible surface: 438.656  Positive charged surface: 258.617  Negative charged surface: 180.039  Volume: 208.375
  Hydrophobic surface: 181.798  Hydrophilic surface: 256.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs03661313
PUBCHEM-ZINC06293749