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NCID-ZINC01594002

 MMsINC code: MMs02248368
Type: Ionized
Formula: C12H19N2O5-
SMILES:   O(CC=C)C(=O)NC(CC(C)C)C(=O)NCC(=O)[O-]
InChI:   InChI=1/C12H20N2O5/c1-4-5-19-12(18)14-9(6-8(2)3)11(17)13-7-10(15)16/h4,8-9H,1,5-7H2,2-3H3,(H,13,17)(H,14,18)(H,15,16)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=12.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.293 g/mol  logS: -2.32444  SlogP: -0.8206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978216  Sterimol/B1: 2.2404  Sterimol/B2: 3.33377  Sterimol/B3: 3.9741
  Sterimol/B4: 7.97457  Sterimol/L: 16.5919 
 
 Surface and Volume Properties
  Accessible surface: 533.241  Positive charged surface: 325.057  Negative charged surface: 208.183  Volume: 260.375
  Hydrophobic surface: 263.532  Hydrophilic surface: 269.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02248367
NCID-ZINC01594002