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OAKWOOD-ZINC04270059

 MMsINC code: MMs02550783
Type: Ionized
Formula: C8H17N2O2+
SMILES:   OCCNC(=O)C1CCC[NH2+]C1
InChI:   InChI=1/C8H16N2O2/c11-5-4-10-8(12)7-2-1-3-9-6-7/h7,9,11H,1-6H2,(H,10,12)/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.52071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.236 g/mol  logS: 0.38802  SlogP: -1.9317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782889  Sterimol/B1: 2.32612  Sterimol/B2: 2.84846  Sterimol/B3: 2.94429
  Sterimol/B4: 4.94842  Sterimol/L: 12.4675 
 
 Surface and Volume Properties
  Accessible surface: 378.312  Positive charged surface: 326.639  Negative charged surface: 51.6737  Volume: 177.25
  Hydrophobic surface: 261.945  Hydrophilic surface: 116.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02550782
OAKWOOD-ZINC04270059