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NCID-ZINC04794808

 MMsINC code: MMs02406874
Type: Neutral
Formula: C11H14N2O4
SMILES:   O(C(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1C
InChI:   InChI=1/C11H14N2O4/c1-7(2)17-11(14)12-10-5-4-9(13(15)16)6-8(10)3/h4-7H,1-3H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -3.26891  SlogP: 2.86012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056478  Sterimol/B1: 1.969  Sterimol/B2: 3.52557  Sterimol/B3: 3.53588
  Sterimol/B4: 6.95462  Sterimol/L: 14.8659 
 
 Surface and Volume Properties
  Accessible surface: 459.95  Positive charged surface: 253.546  Negative charged surface: 206.404  Volume: 220.125
  Hydrophobic surface: 292.72  Hydrophilic surface: 167.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.