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BACHEM-ZINC02571888

 MMsINC code: MMs00484433
Type: Ionized
Formula: C11H20N3O5-
SMILES:   O(C(C)(C)C)C(=O)NC(CCCNC(=O)N)C(=O)[O-]
InChI:   InChI=1/C11H21N3O5/c1-11(2,3)19-10(18)14-7(8(15)16)5-4-6-13-9(12)17/h7H,4-6H2,1-3H3,(H,14,18)(H,15,16)(H3,12,13,17)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-17.5467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.297 g/mol  logS: -1.60117  SlogP: -0.9219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661604  Sterimol/B1: 3.07515  Sterimol/B2: 4.00804  Sterimol/B3: 4.56227
  Sterimol/B4: 5.87902  Sterimol/L: 15.5776 
 
 Surface and Volume Properties
  Accessible surface: 550.368  Positive charged surface: 361.746  Negative charged surface: 188.622  Volume: 259.375
  Hydrophobic surface: 244.211  Hydrophilic surface: 306.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs00484432
BACHEM-ZINC02571888