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PUBCHEM-ZINC06931880

 MMsINC code: MMs03905839
Type: Ionized
Formula: C12H24N3O4+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)NC(C(OC)=O)C
InChI:   InChI=1/C12H23N3O4/c1-10(11(16)18-2)14-12(17)13-4-3-5-15-6-8-19-9-7-15/h10H,3-9H2,1-2H3,(H2,13,14,17)/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=21.4018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.341 g/mol  logS: -0.70646  SlogP: -1.8477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0285499  Sterimol/B1: 2.37836  Sterimol/B2: 2.53597  Sterimol/B3: 3.89139
  Sterimol/B4: 6.06011  Sterimol/L: 18.8311 
 
 Surface and Volume Properties
  Accessible surface: 560.515  Positive charged surface: 469.724  Negative charged surface: 90.791  Volume: 273.125
  Hydrophobic surface: 403.064  Hydrophilic surface: 157.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs03905838
PUBCHEM-ZINC06931880