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PUBCHEM-ZINC00044960

 MMsINC code: MMs02629519
Type: Neutral
Formula: C20H20FNO3
SMILES:   Fc1ccccc1COC=1C2C=C(C=CC2N=CC=1C(OCC)=O)C
InChI:   InChI=1/C20H20FNO3/c1-3-24-20(23)16-11-22-18-9-8-13(2)10-15(18)19(16)25-12-14-6-4-5-7-17(14)21/h4-11,15,18H,3,12H2,1-2H3/t15-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=80.4687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.382 g/mol  logS: -4.51414  SlogP: 4.0112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165621  Sterimol/B1: 2.122  Sterimol/B2: 4.14374  Sterimol/B3: 4.22651
  Sterimol/B4: 10.8648  Sterimol/L: 14.8088 
 
 Surface and Volume Properties
  Accessible surface: 614.449  Positive charged surface: 404.591  Negative charged surface: 209.858  Volume: 327.375
  Hydrophobic surface: 512.262  Hydrophilic surface: 102.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.