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SIAL-ZINC04534109

 MMsINC code: MMs03919082
Type: Ionized
Formula: C9H19N2O3+
SMILES:   O(C(=O)C(NC(=O)C)CCCC[NH3+])C
InChI:   InChI=1/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=18.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -0.45092  SlogP: -0.9237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809261  Sterimol/B1: 2.01686  Sterimol/B2: 3.10539  Sterimol/B3: 3.39979
  Sterimol/B4: 8.8423  Sterimol/L: 13.3144 
 
 Surface and Volume Properties
  Accessible surface: 460.437  Positive charged surface: 379.343  Negative charged surface: 81.0938  Volume: 209.375
  Hydrophobic surface: 301.56  Hydrophilic surface: 158.877
 
 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:


MMs03919081
SIAL-ZINC04534109