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ENAMINE-ZINC03367079

 MMsINC code: MMs01399284
Type: Neutral
Formula: C20H17NO5
SMILES:   O=C1N(CCc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)C)=O
InChI:   InChI=1/C20H17NO5/c1-13(22)12-26-20(25)15-7-8-16-17(11-15)19(24)21(18(16)23)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3

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Potential Energy
Epot(MMFF94)=61.8682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.358 g/mol  logS: -4.48454  SlogP: 2.27107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0112444  Sterimol/B1: 2.53289  Sterimol/B2: 3.22738  Sterimol/B3: 3.81386
  Sterimol/B4: 4.54962  Sterimol/L: 21.8895 
 
 Surface and Volume Properties
  Accessible surface: 629.265  Positive charged surface: 351.003  Negative charged surface: 278.262  Volume: 327.375
  Hydrophobic surface: 475.741  Hydrophilic surface: 153.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.