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PUBCHEM-ZINC05986144

 MMsINC code: MMs03478329
Type: Tautomer
Formula: C19H18N2O5
SMILES:   Oc1cc(ccc1)C\1N(CCOC)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C19H18N2O5/c1-26-10-9-21-16(13-3-2-4-14(22)11-13)15(18(24)19(21)25)17(23)12-5-7-20-8-6-12/h2-8,11,16,22-23H,9-10H2,1H3/b17-15+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.362 g/mol  logS: -2.38515  SlogP: 1.9508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167225  Sterimol/B1: 2.2609  Sterimol/B2: 3.18232  Sterimol/B3: 5.64495
  Sterimol/B4: 8.2753  Sterimol/L: 14.3189 
 
 Surface and Volume Properties
  Accessible surface: 566.677  Positive charged surface: 412.728  Negative charged surface: 153.949  Volume: 324.25
  Hydrophobic surface: 403.632  Hydrophilic surface: 163.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:


MMs03478326
PUBCHEM-ZINC05986144