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IBS-ZINC02330244

 MMsINC code: MMs01834214
Type: Ionized
Formula: C12H22N3O3+
SMILES:   O1CC[NH+](CC1)CCN1C(=O)C(NC1=O)C(C)C
InChI:   InChI=1/C12H21N3O3/c1-9(2)10-11(16)15(12(17)13-10)4-3-14-5-7-18-8-6-14/h9-10H,3-8H2,1-2H3,(H,13,17)/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=32.4004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.326 g/mol  logS: -0.93022  SlogP: -1.5221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528795  Sterimol/B1: 2.87368  Sterimol/B2: 3.6335  Sterimol/B3: 4.00294
  Sterimol/B4: 4.40141  Sterimol/L: 15.3141 
 
 Surface and Volume Properties
  Accessible surface: 494.157  Positive charged surface: 390.664  Negative charged surface: 103.493  Volume: 253.75
  Hydrophobic surface: 328.735  Hydrophilic surface: 165.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01834213
IBS-ZINC02330244