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IBS-ZINC04736796

 MMsINC code: MMs01890996
Type: Neutral
Formula: C13H11NO6
SMILES:   o1c(ccc1C(O)=O)-c1cc([N+](=O)[O-])c(OCC)cc1
InChI:   InChI=1/C13H11NO6/c1-2-19-11-4-3-8(7-9(11)14(17)18)10-5-6-12(20-10)13(15)16/h3-7H,2H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.232 g/mol  logS: -4.66885  SlogP: 2.9517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00678511  Sterimol/B1: 2.37638  Sterimol/B2: 2.37702  Sterimol/B3: 4.03178
  Sterimol/B4: 5.60297  Sterimol/L: 16.227 
 
 Surface and Volume Properties
  Accessible surface: 492.552  Positive charged surface: 260.628  Negative charged surface: 231.924  Volume: 235
  Hydrophobic surface: 285.191  Hydrophilic surface: 207.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01890997
IBS-ZINC04736796