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ENAMINE-ZINC03567085

 MMsINC code: MMs01512029
Type: Neutral
Formula: C20H15NO5
SMILES:   O=C1N(CC=C)C(=O)c2c1cc(cc2)C(OCC(=O)c1ccccc1)=O
InChI:   InChI=1/C20H15NO5/c1-2-10-21-18(23)15-9-8-14(11-16(15)19(21)24)20(25)26-12-17(22)13-6-4-3-5-7-13/h2-9,11H,1,10,12H2

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Potential Energy
Epot(MMFF94)=67.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.342 g/mol  logS: -4.91194  SlogP: 2.5083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124846  Sterimol/B1: 2.47362  Sterimol/B2: 2.82931  Sterimol/B3: 3.74402
  Sterimol/B4: 5.69509  Sterimol/L: 20.9091 
 
 Surface and Volume Properties
  Accessible surface: 615.407  Positive charged surface: 325.679  Negative charged surface: 289.727  Volume: 320.125
  Hydrophobic surface: 407.982  Hydrophilic surface: 207.425
 
 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.