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SIAL-ZINC04557059

 MMsINC code: MMs03922900
Type: Ionized
Formula: C7H17N2O2+
SMILES:   O=C([O-])C([NH3+])CCCC[NH2+]C
InChI:   InChI=1/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: 0.13834  SlogP: -3.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545414  Sterimol/B1: 2.86263  Sterimol/B2: 2.95563  Sterimol/B3: 3.11447
  Sterimol/B4: 4.27303  Sterimol/L: 13.7801 
 
 Surface and Volume Properties
  Accessible surface: 390.284  Positive charged surface: 319.076  Negative charged surface: 71.2072  Volume: 170.375
  Hydrophobic surface: 188.369  Hydrophilic surface: 201.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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:


MMs03922899
SIAL-ZINC04557059