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PUBCHEM-ZINC02040968

 MMsINC code: MMs02862973
Type: Ionized
Formula: C7H17N2O2+
SMILES:   OC(=O)NCCCCCC[NH3+]
InChI:   InChI=1/C7H16N2O2/c8-5-3-1-2-4-6-9-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-34.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: 0.09835  SlogP: 0.0563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298378  Sterimol/B1: 2.15769  Sterimol/B2: 2.37861  Sterimol/B3: 2.38043
  Sterimol/B4: 3.69375  Sterimol/L: 15.2013 
 
 Surface and Volume Properties
  Accessible surface: 408.312  Positive charged surface: 335.372  Negative charged surface: 72.9404  Volume: 171.375
  Hydrophobic surface: 198.679  Hydrophilic surface: 209.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02862972
PUBCHEM-ZINC02040968