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ENAMINE-ZINC02639075

 MMsINC code: MMs01267790
Type: Tautomer
Formula: C21H18FNO4
SMILES:   Fc1ccc(N/C(/O)=C(\CC2=CC(Oc3c2ccc(c3)C)=O)/C(=O)C)cc1
InChI:   InChI=1/C21H18FNO4/c1-12-3-8-17-14(11-20(25)27-19(17)9-12)10-18(13(2)24)21(26)23-16-6-4-15(22)5-7-16/h3-9,11,23,26H,10H2,1-2H3/b21-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.376 g/mol  logS: -5.60637  SlogP: 4.29732  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0943017  Sterimol/B1: 2.17732  Sterimol/B2: 3.69507  Sterimol/B3: 3.97977
  Sterimol/B4: 9.57622  Sterimol/L: 15.769 
 
 Surface and Volume Properties
  Accessible surface: 588.11  Positive charged surface: 322.999  Negative charged surface: 265.112  Volume: 335.125
  Hydrophobic surface: 462.559  Hydrophilic surface: 125.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01267787
ENAMINE-ZINC02639075