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NCID-ZINC01593009

 MMsINC code: MMs02247330
Type: Ionized
Formula: C7H17N2O2+
SMILES:   O(C(=O)C(N)C[NH3+])CCCC
InChI:   InChI=1/C7H16N2O2/c1-2-3-4-11-7(10)6(9)5-8/h6H,2-5,8-9H2,1H3/p+1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: -0.40124  SlogP: -1.1011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485001  Sterimol/B1: 2.68454  Sterimol/B2: 2.92919  Sterimol/B3: 2.97285
  Sterimol/B4: 4.46253  Sterimol/L: 13.3013 
 
 Surface and Volume Properties
  Accessible surface: 403.824  Positive charged surface: 336.836  Negative charged surface: 66.9882  Volume: 168.25
  Hydrophobic surface: 226.134  Hydrophilic surface: 177.69
 
 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:


MMs02247329
NCID-ZINC01593009