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CHEMBLOCK-ZINC04623742

 MMsINC code: MMs00563995
Type: Neutral
Formula: C22H20F2N2O3
SMILES:   Fc1cc(F)ccc1C1Nc2c(cc(cc2)C(=O)NCCC(O)=O)C2C1CC=C2
InChI:   InChI=1/C22H20F2N2O3/c23-13-5-6-16(18(24)11-13)21-15-3-1-2-14(15)17-10-12(4-7-19(17)26-21)22(29)25-9-8-20(27)28/h1-2,4-7,10-11,14-15,21,26H,3,8-9H2,(H,25,29)(H,27,28)/t14-,15-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=86.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.409 g/mol  logS: -4.23443  SlogP: 4.0913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078963  Sterimol/B1: 2.87835  Sterimol/B2: 3.97042  Sterimol/B3: 5.45668
  Sterimol/B4: 6.10356  Sterimol/L: 19.3292 
 
 Surface and Volume Properties
  Accessible surface: 626.614  Positive charged surface: 355.623  Negative charged surface: 270.991  Volume: 353.25
  Hydrophobic surface: 426.749  Hydrophilic surface: 199.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00563996
CHEMBLOCK-ZINC04623742