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ASINEX-ZINC04820191

 MMsINC code: MMs00374847
Type: Tautomer
Formula: C22H23NO5
SMILES:   Oc1ccc(cc1)C\1N(CCCOC)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C22H23NO5/c1-14-4-6-16(7-5-14)20(25)18-19(15-8-10-17(24)11-9-15)23(12-3-13-28-2)22(27)21(18)26/h4-11,19,24-25H,3,12-13H2,1-2H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.31898  SlogP: 3.25432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.093805  Sterimol/B1: 2.89414  Sterimol/B2: 3.46879  Sterimol/B3: 4.55367
  Sterimol/B4: 9.01055  Sterimol/L: 18.53 
 
 Surface and Volume Properties
  Accessible surface: 660.866  Positive charged surface: 430.314  Negative charged surface: 230.552  Volume: 366.125
  Hydrophobic surface: 512.344  Hydrophilic surface: 148.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00374843
ASINEX-ZINC04820191