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PUBCHEM-ZINC01529649

 MMsINC code: MMs02812976
Type: Ionized
Formula: C9H15N2O5-
SMILES:   O=C(NC(CCC[NH3+])C(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.228 g/mol  logS: -0.11004  SlogP: -4.2267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849103  Sterimol/B1: 3.11542  Sterimol/B2: 3.261  Sterimol/B3: 4.11287
  Sterimol/B4: 6.11984  Sterimol/L: 12.9054 
 
 Surface and Volume Properties
  Accessible surface: 455.975  Positive charged surface: 287.173  Negative charged surface: 168.802  Volume: 209.125
  Hydrophobic surface: 160.463  Hydrophilic surface: 295.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs02812975
PUBCHEM-ZINC01529649