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IBS-ZINC02199232

 MMsINC code: MMs01799908
Type: Ionized
Formula: C11H22N3O4+
SMILES:   O1CC[NH+](CC1)CCNC(=O)NC(C(OC)=O)C
InChI:   InChI=1/C11H21N3O4/c1-9(10(15)17-2)13-11(16)12-3-4-14-5-7-18-8-6-14/h9H,3-8H2,1-2H3,(H2,12,13,16)/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=30.0119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.314 g/mol  logS: -0.50469  SlogP: -2.2378  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0317061  Sterimol/B1: 2.09281  Sterimol/B2: 2.57962  Sterimol/B3: 3.37461
  Sterimol/B4: 5.35948  Sterimol/L: 17.4376 
 
 Surface and Volume Properties
  Accessible surface: 525.642  Positive charged surface: 442.383  Negative charged surface: 83.2596  Volume: 256.875
  Hydrophobic surface: 370.335  Hydrophilic surface: 155.307
 
 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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Parent related molecule:


MMs01799907
IBS-ZINC02199232