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PUBCHEM-ZINC06882640

 MMsINC code: MMs03886560
Type: Ionized
Formula: C12H21N2O4-
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1CNCC(=O)[O-]
InChI:   InChI=1/C12H22N2O4/c1-12(2,3)18-11(17)14-6-4-5-9(14)7-13-8-10(15)16/h9,13H,4-8H2,1-3H3,(H,15,16)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=41.6372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -1.29118  SlogP: -0.2746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796487  Sterimol/B1: 2.26847  Sterimol/B2: 2.50047  Sterimol/B3: 4.28156
  Sterimol/B4: 7.17288  Sterimol/L: 15.2619 
 
 Surface and Volume Properties
  Accessible surface: 508.429  Positive charged surface: 359.489  Negative charged surface: 148.94  Volume: 254.625
  Hydrophobic surface: 341.976  Hydrophilic surface: 166.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03886559
PUBCHEM-ZINC06882640