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CHEMSTAR-ZINC03158681

 MMsINC code: MMs01084814
Type: Ionized
Formula: C11H17N2O4-
SMILES:   O=C1N(CCC1)CN(C(CC)C(=O)[O-])C(=O)C
InChI:   InChI=1/C11H18N2O4/c1-3-9(11(16)17)13(8(2)14)7-12-6-4-5-10(12)15/h9H,3-7H2,1-2H3,(H,16,17)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=16.0572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -0.45436  SlogP: -1.0567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305419  Sterimol/B1: 2.33131  Sterimol/B2: 2.4424  Sterimol/B3: 5.85125
  Sterimol/B4: 6.12419  Sterimol/L: 11.3641 
 
 Surface and Volume Properties
  Accessible surface: 419.95  Positive charged surface: 253.602  Negative charged surface: 166.348  Volume: 229.875
  Hydrophobic surface: 262.395  Hydrophilic surface: 157.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01084813
CHEMSTAR-ZINC03158681