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ENAMINE-ZINC03478804

 MMsINC code: MMs01464965
Type: Neutral
Formula: C18H17NO4
SMILES:   O1CCOc2c1cc(NC(=O)\C=C\c1cc(OC)ccc1)cc2
InChI:   InChI=1/C18H17NO4/c1-21-15-4-2-3-13(11-15)5-8-18(20)19-14-6-7-16-17(12-14)23-10-9-22-16/h2-8,11-12H,9-10H2,1H3,(H,19,20)/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.337 g/mol  logS: -4.16067  SlogP: 3.1183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109512  Sterimol/B1: 2.52181  Sterimol/B2: 3.07749  Sterimol/B3: 3.10518
  Sterimol/B4: 5.88158  Sterimol/L: 19.7524 
 
 Surface and Volume Properties
  Accessible surface: 567.485  Positive charged surface: 385.369  Negative charged surface: 182.116  Volume: 298.375
  Hydrophobic surface: 490.753  Hydrophilic surface: 76.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.