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AURORAFEINCHEMIE-ZINC04085184

 MMsINC code: MMs00468012
Type: Neutral
Formula: C19H16N2O5
SMILES:   O1c2c(C=C(c3cc(NC(=O)NC(C(O)=O)C)ccc3)C1=O)cccc2
InChI:   InChI=1/C19H16N2O5/c1-11(17(22)23)20-19(25)21-14-7-4-6-12(9-14)15-10-13-5-2-3-8-16(13)26-18(15)24/h2-11H,1H3,(H,22,23)(H2,20,21,25)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.346 g/mol  logS: -4.91485  SlogP: 2.7408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485843  Sterimol/B1: 4.1115  Sterimol/B2: 4.25686  Sterimol/B3: 4.70533
  Sterimol/B4: 5.12593  Sterimol/L: 19.342 
 
 Surface and Volume Properties
  Accessible surface: 603.489  Positive charged surface: 342.721  Negative charged surface: 260.767  Volume: 319.875
  Hydrophobic surface: 376.674  Hydrophilic surface: 226.815
 
 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


MMs00468013
AURORAFEINCHEMIE-ZINC04085184