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NCID-ZINC05835287

 MMsINC code: MMs02504470
Type: Neutral
Formula: C19H18N2O5
SMILES:   Oc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C(O)=O)C
InChI:   InChI=1/C19H18N2O5/c1-12(19(25)26)20-18(24)15(11-14-9-5-6-10-16(14)22)21-17(23)13-7-3-2-4-8-13/h2-12,22H,1H3,(H,20,24)(H,21,23)(H,25,26)/b15-11+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.362 g/mol  logS: -4.00395  SlogP: 1.7524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718146  Sterimol/B1: 2.40419  Sterimol/B2: 3.76825  Sterimol/B3: 4.02469
  Sterimol/B4: 8.53232  Sterimol/L: 16.4458 
 
 Surface and Volume Properties
  Accessible surface: 594.326  Positive charged surface: 342.653  Negative charged surface: 251.673  Volume: 327.125
  Hydrophobic surface: 402.68  Hydrophilic surface: 191.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02504471
NCID-ZINC05835287