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PUBCHEM-ZINC06379615

 MMsINC code: MMs03692915
Type: Ionized
Formula: C6H15N2O2+
SMILES:   O(C(=O)C(N)CCC[NH3+])C
InChI:   InChI=1/C6H14N2O2/c1-10-6(9)5(8)3-2-4-7/h5H,2-4,7-8H2,1H3/p+1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: 0.23942  SlogP: -1.4912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068218  Sterimol/B1: 2.42283  Sterimol/B2: 2.85058  Sterimol/B3: 3.04059
  Sterimol/B4: 5.4317  Sterimol/L: 12.2032 
 
 Surface and Volume Properties
  Accessible surface: 374.668  Positive charged surface: 325.836  Negative charged surface: 48.8322  Volume: 156.25
  Hydrophobic surface: 200.648  Hydrophilic surface: 174.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03692914
PUBCHEM-ZINC06379615