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PUBCHEM-ZINC04350251

 MMsINC code: MMs03115895
Type: Neutral
Formula: C10H16N2O3
SMILES:   OC(=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)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.249 g/mol  logS: -1.56977  SlogP: 1.11554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235753  Sterimol/B1: 2.19149  Sterimol/B2: 2.67697  Sterimol/B3: 5.44902
  Sterimol/B4: 5.49261  Sterimol/L: 11.3777 
 
 Surface and Volume Properties
  Accessible surface: 413.681  Positive charged surface: 244.918  Negative charged surface: 168.763  Volume: 208
  Hydrophobic surface: 239.992  Hydrophilic surface: 173.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03115896
PUBCHEM-ZINC04350251