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PUBCHEM-ZINC06403309

 MMsINC code: MMs03707924
Type: Ionized
Formula: C7H15N2O4+
SMILES:   O(C(=O)C(NC(=O)C[NH3+])CO)CC
InChI:   InChI=1/C7H14N2O4/c1-2-13-7(12)5(4-10)9-6(11)3-8/h5,10H,2-4,8H2,1H3,(H,9,11)/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.207 g/mol  logS: 0.03708  SlogP: -2.7315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068322  Sterimol/B1: 2.56578  Sterimol/B2: 3.08916  Sterimol/B3: 3.74463
  Sterimol/B4: 4.17639  Sterimol/L: 14.1475 
 
 Surface and Volume Properties
  Accessible surface: 416.928  Positive charged surface: 322.737  Negative charged surface: 94.1911  Volume: 180.375
  Hydrophobic surface: 200.663  Hydrophilic surface: 216.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs03707923
PUBCHEM-ZINC06403309