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PUBCHEM-ZINC05161415

 MMsINC code: MMs03216861
Type: Neutral
Formula: C6H15N2O2+
SMILES:   O(C(=O)C)CC[N+](N)(C)C
InChI:   InChI=1/C6H15N2O2/c1-6(9)10-5-4-8(2,3)7/h4-5,7H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: 0.1405  SlogP: -0.5004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167857  Sterimol/B1: 2.62317  Sterimol/B2: 3.41442  Sterimol/B3: 3.4852
  Sterimol/B4: 4.03432  Sterimol/L: 11.0183 
 
 Surface and Volume Properties
  Accessible surface: 347.034  Positive charged surface: 281.256  Negative charged surface: 65.7776  Volume: 153.875
  Hydrophobic surface: 230.512  Hydrophilic surface: 116.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.