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NCID-ZINC01677403

 MMsINC code: MMs02312395
Type: Ionized
Formula: C6H15N2O2+
SMILES:   OC(CC(=O)N)C[NH+](C)C
InChI:   InChI=1/C6H14N2O2/c1-8(2)4-5(9)3-6(7)10/h5,9H,3-4H2,1-2H3,(H2,7,10)/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.32654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: 0.57802  SlogP: -2.6328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109894  Sterimol/B1: 2.202  Sterimol/B2: 2.42097  Sterimol/B3: 3.74026
  Sterimol/B4: 4.30708  Sterimol/L: 11.5991 
 
 Surface and Volume Properties
  Accessible surface: 354.757  Positive charged surface: 303.988  Negative charged surface: 50.7688  Volume: 153
  Hydrophobic surface: 170.314  Hydrophilic surface: 184.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02312394
NCID-ZINC01677403