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PUBCHEM-ZINC03651769

 MMsINC code: MMs03034249
Type: Ionized
Formula: C7H13N2O4-
SMILES:   OCC(NCC(=O)NCC)C(=O)[O-]
InChI:   InChI=1/C7H14N2O4/c1-2-8-6(11)3-9-5(4-10)7(12)13/h5,9-10H,2-4H2,1H3,(H,8,11)(H,12,13)/p-1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.191 g/mol  logS: 0.08899  SlogP: -3.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101599  Sterimol/B1: 2.96779  Sterimol/B2: 3.41283  Sterimol/B3: 3.81075
  Sterimol/B4: 4.58608  Sterimol/L: 12.5547 
 
 Surface and Volume Properties
  Accessible surface: 389.855  Positive charged surface: 246.728  Negative charged surface: 143.127  Volume: 173
  Hydrophobic surface: 201.751  Hydrophilic surface: 188.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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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MMs03034248
PUBCHEM-ZINC03651769