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MMsINC code: MMs00807798

Type: Tautomer
Formula: C₂₁H₁₉ClFNO₃

SMILES:

Clc1ccc(cc1)/C(/O)=C\1/C(N(CCCC)C(=O)C/1=O)c1ccccc1F

InChI:

InChI=1/C21H19ClFNO3/c1-2-3-12-24-18(15-6-4-5-7-16(15)23)17(20(26)21(24)27)19(25)13-8-10-14(22)11-9-13/h4-11,18,25H,2-3,12H2,1H3/b19-17-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7745 kcal/mol

Physical Properties
Molecular Weight: 387.838 g/mol	logS: -5.93607	SlogP: 4.7964	Reactive groups: 1

Topological Properties
Globularity: 0.183621	Sterimol/B1: 4.14516	Sterimol/B2: 4.2821	Sterimol/B3: 4.94166
Sterimol/B4: 6.84122	Sterimol/L: 15.0705

Surface and Volume Properties
Accessible surface: 584.352	Positive charged surface: 311.78	Negative charged surface: 272.573	Volume: 350.125
Hydrophobic surface: 442.686	Hydrophilic surface: 141.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00807795
CHEMBRIDGE-ZINC04870753