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PUBCHEM-ZINC06382361

 MMsINC code: MMs03697238
Type: Tautomer
Formula: C22H23NO5
SMILES:   Oc1cc(ccc1)C\1N(CCOC)C(=O)C(=O)/C/1=C(\O)/c1cc(ccc1C)C
InChI:   InChI=1/C22H23NO5/c1-13-7-8-14(2)17(11-13)20(25)18-19(15-5-4-6-16(24)12-15)23(9-10-28-3)22(27)21(18)26/h4-8,11-12,19,24-25H,9-10H2,1-3H3/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.59113  SlogP: 3.17264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116134  Sterimol/B1: 3.35132  Sterimol/B2: 3.41021  Sterimol/B3: 4.27883
  Sterimol/B4: 9.97129  Sterimol/L: 14.5025 
 
 Surface and Volume Properties
  Accessible surface: 635.221  Positive charged surface: 422.985  Negative charged surface: 212.236  Volume: 363.875
  Hydrophobic surface: 506.455  Hydrophilic surface: 128.766
 
 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:


MMs03697235
PUBCHEM-ZINC06382361