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PUBCHEM-ZINC00538707

 MMsINC code: MMs02700773
Type: Ionized
Formula: C12H21N2O4-
SMILES:   O1C(CN(CC1C)C(=O)NC(C(C)C)C(=O)[O-])C
InChI:   InChI=1/C12H22N2O4/c1-7(2)10(11(15)16)13-12(17)14-5-8(3)18-9(4)6-14/h7-10H,5-6H2,1-4H3,(H,13,17)(H,15,16)/p-1/t8-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=32.8663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -1.43128  SlogP: -0.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817917  Sterimol/B1: 2.34319  Sterimol/B2: 2.76031  Sterimol/B3: 4.55188
  Sterimol/B4: 7.00993  Sterimol/L: 13.9333 
 
 Surface and Volume Properties
  Accessible surface: 501.641  Positive charged surface: 341.147  Negative charged surface: 160.495  Volume: 252.875
  Hydrophobic surface: 313.71  Hydrophilic surface: 187.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02700772
PUBCHEM-ZINC00538707