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ENAMINE-ZINC02509203

 MMsINC code: MMs01251490
Type: Neutral
Formula: C20H18N2O4
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1\C=C\C(O)=O)-c1ccccc1
InChI:   InChI=1/C20H18N2O4/c1-25-17-10-8-14(12-18(17)26-2)20-15(9-11-19(23)24)13-22(21-20)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,23,24)/b11-9+

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Potential Energy
Epot(MMFF94)=98.0691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -4.50995  SlogP: 3.6543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407236  Sterimol/B1: 2.52129  Sterimol/B2: 4.55763  Sterimol/B3: 6.06039
  Sterimol/B4: 8.3986  Sterimol/L: 17.2966 
 
 Surface and Volume Properties
  Accessible surface: 631.516  Positive charged surface: 379.587  Negative charged surface: 251.929  Volume: 334.625
  Hydrophobic surface: 481.739  Hydrophilic surface: 149.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01251491
ENAMINE-ZINC02509203