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PUBCHEM-ZINC03652009

 MMsINC code: MMs03034330
Type: Ionized
Formula: C9H15N2O5-
SMILES:   O=C(NC(CC)C(=O)[O-])CC([NH3+])CC(=O)[O-]
InChI:   InChI=1/C9H16N2O5/c1-2-6(9(15)16)11-7(12)3-5(10)4-8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t5-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.2676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.228 g/mol  logS: -0.23548  SlogP: -4.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10222  Sterimol/B1: 2.21059  Sterimol/B2: 2.81977  Sterimol/B3: 3.71924
  Sterimol/B4: 6.35714  Sterimol/L: 13.9052 
 
 Surface and Volume Properties
  Accessible surface: 432.063  Positive charged surface: 262.381  Negative charged surface: 169.682  Volume: 204.75
  Hydrophobic surface: 175.28  Hydrophilic surface: 256.783
 
 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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MMs03034329
PUBCHEM-ZINC03652009