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CHEMBRIDGE-ZINC04917983

 MMsINC code: MMs00811599
Type: Neutral
Formula: C11H12N2O6
SMILES:   Oc1ccc([N+](=O)[O-])cc1NC(=O)CCCC(O)=O
InChI:   InChI=1/C11H12N2O6/c14-9-5-4-7(13(18)19)6-8(9)12-10(15)2-1-3-11(16)17/h4-6,14H,1-3H2,(H,12,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=54.6868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.225 g/mol  logS: -1.9767  SlogP: 1.4938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249595  Sterimol/B1: 2.36097  Sterimol/B2: 3.21139  Sterimol/B3: 4.90686
  Sterimol/B4: 4.96443  Sterimol/L: 15.4604 
 
 Surface and Volume Properties
  Accessible surface: 484.52  Positive charged surface: 268.395  Negative charged surface: 216.125  Volume: 223.125
  Hydrophobic surface: 218.117  Hydrophilic surface: 266.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00811600
CHEMBRIDGE-ZINC04917983