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PUBCHEM-ZINC04350251

 MMsINC code: MMs03115896
Type: Ionized
Formula: C10H15N2O3-
SMILES:   O=C([O-])C(n1c[n+]([O-])c(C)c1C)C(C)C
InChI:   InChI=1/C10H16N2O3/c1-6(2)9(10(13)14)11-5-12(15)8(4)7(11)3/h5-6,9H,1-4H3,(H,13,14)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.241 g/mol  logS: -1.83022  SlogP: -0.21916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230917  Sterimol/B1: 1.969  Sterimol/B2: 3.94822  Sterimol/B3: 4.66779
  Sterimol/B4: 6.53082  Sterimol/L: 11.7479 
 
 Surface and Volume Properties
  Accessible surface: 409.392  Positive charged surface: 217.71  Negative charged surface: 191.681  Volume: 205.25
  Hydrophobic surface: 247.08  Hydrophilic surface: 162.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03115895
PUBCHEM-ZINC04350251