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IBS-ZINC05024768

 MMsINC code: MMs01912823
Type: Neutral
Formula: C13H16N2O6
SMILES:   Oc1ccc([N+](=O)[O-])cc1NC(=O)CCC(CC)C(O)=O
InChI:   InChI=1/C13H16N2O6/c1-2-8(13(18)19)3-6-12(17)14-10-7-9(15(20)21)4-5-11(10)16/h4-5,7-8,16H,2-3,6H2,1H3,(H,14,17)(H,18,19)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=69.6442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.279 g/mol  logS: -2.69369  SlogP: 2.1299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571709  Sterimol/B1: 2.47296  Sterimol/B2: 4.74569  Sterimol/B3: 4.86687
  Sterimol/B4: 5.01804  Sterimol/L: 15.8287 
 
 Surface and Volume Properties
  Accessible surface: 525.046  Positive charged surface: 306.201  Negative charged surface: 218.844  Volume: 257.625
  Hydrophobic surface: 260.839  Hydrophilic surface: 264.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01912824
IBS-ZINC05024768