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PUBCHEM-ZINC02172686

 MMsINC code: MMs02880747
Type: Ionized
Formula: C9H19N2O3+
SMILES:   O(C(=O)C(NC(=O)C([NH3+])CCC)C)C
InChI:   InChI=1/C9H18N2O3/c1-4-5-7(10)8(12)11-6(2)9(13)14-3/h6-7H,4-5,10H2,1-3H3,(H,11,12)/p+1/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -1.20966  SlogP: -0.9253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556718  Sterimol/B1: 2.19701  Sterimol/B2: 2.82466  Sterimol/B3: 3.09533
  Sterimol/B4: 6.51656  Sterimol/L: 13.6445 
 
 Surface and Volume Properties
  Accessible surface: 455.578  Positive charged surface: 357.939  Negative charged surface: 97.6393  Volume: 210.375
  Hydrophobic surface: 286.73  Hydrophilic surface: 168.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02880746
PUBCHEM-ZINC02172686