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PUBCHEM-ZINC01589282

 MMsINC code: MMs02815543
Type: Ionized
Formula: C8H13N2O2+
SMILES:   O(C(=O)CCc1[nH+]c[nH]c1)CC
InChI:   InChI=1/C8H12N2O2/c1-2-12-8(11)4-3-7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.92738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.204 g/mol  logS: -0.76996  SlogP: 0.32447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0700582  Sterimol/B1: 2.55056  Sterimol/B2: 2.67625  Sterimol/B3: 3.87243
  Sterimol/B4: 3.91972  Sterimol/L: 13.7027 
 
 Surface and Volume Properties
  Accessible surface: 403.941  Positive charged surface: 342.452  Negative charged surface: 61.4895  Volume: 168.875
  Hydrophobic surface: 227.64  Hydrophilic surface: 176.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02815542
PUBCHEM-ZINC01589282