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PUBCHEM-ZINC06020362

 MMsINC code: MMs03495427
Type: Ionized
Formula: C13H22NO6-
SMILES:   O(C(CC(=O)[O-])C[N+](C)(C)C)C(=O)CC(CC(=O)[O-])C
InChI:   InChI=1/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p-1/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=20.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.32 g/mol  logS: -0.64155  SlogP: -2.0894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119086  Sterimol/B1: 1.969  Sterimol/B2: 4.2565  Sterimol/B3: 4.94525
  Sterimol/B4: 5.92913  Sterimol/L: 14.7786 
 
 Surface and Volume Properties
  Accessible surface: 515.162  Positive charged surface: 339.837  Negative charged surface: 175.324  Volume: 278
  Hydrophobic surface: 256.768  Hydrophilic surface: 258.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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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MMs03495426
PUBCHEM-ZINC06020362