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NCID-ZINC05004729

 MMsINC code: MMs02426958
Type: Ionized
Formula: C11H19N2O3-
SMILES:   O=C1NC(CCCCC(C(=O)[O-])C)C(N1)C
InChI:   InChI=1/C11H20N2O3/c1-7(10(14)15)5-3-4-6-9-8(2)12-11(16)13-9/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)/p-1/t7-,8+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=1.76609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -1.54089  SlogP: 0.0027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681382  Sterimol/B1: 2.14574  Sterimol/B2: 3.10288  Sterimol/B3: 3.35936
  Sterimol/B4: 5.84365  Sterimol/L: 14.9955 
 
 Surface and Volume Properties
  Accessible surface: 469.531  Positive charged surface: 314.749  Negative charged surface: 154.782  Volume: 226.75
  Hydrophobic surface: 243.951  Hydrophilic surface: 225.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs02426957
NCID-ZINC05004729