MMsINC Database Search


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MMsINC code: MMs00607250

Type: Tautomer
Formula: C₁₈H₁₈FNO₄

SMILES:

Fc1ccccc1N\C=C/C(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H18FNO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-7-5-4-6-13(14)19/h4-11,20H,1-3H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.577 kcal/mol

Physical Properties
Molecular Weight: 331.343 g/mol	logS: -3.99928	SlogP: 3.66	Reactive groups: 1

Topological Properties
Globularity: 0.0168843	Sterimol/B1: 2.33718	Sterimol/B2: 2.37268	Sterimol/B3: 3.5014
Sterimol/B4: 9.51423	Sterimol/L: 18.2771

Surface and Volume Properties
Accessible surface: 593.212	Positive charged surface: 403.648	Negative charged surface: 189.564	Volume: 308
Hydrophobic surface: 541.287	Hydrophilic surface: 51.925

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00607249
CHEMBRIDGE-ZINC00314797