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BACHEM-ZINC04899733

 MMsINC code: MMs00485263
Type: Ionized
Formula: C9H17N2O3+
SMILES:   O(C(=O)C1N(CCC1)C(=O)C([NH3+])C)C
InChI:   InChI=1/C9H16N2O3/c1-6(10)8(12)11-5-3-4-7(11)9(13)14-2/h6-7H,3-5,10H2,1-2H3/p+1/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -0.61185  SlogP: -1.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15556  Sterimol/B1: 2.10703  Sterimol/B2: 3.92974  Sterimol/B3: 4.53488
  Sterimol/B4: 5.66571  Sterimol/L: 11.7277 
 
 Surface and Volume Properties
  Accessible surface: 416.249  Positive charged surface: 335.697  Negative charged surface: 80.552  Volume: 198.125
  Hydrophobic surface: 281.555  Hydrophilic surface: 134.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00485262
BACHEM-ZINC04899733