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MMsINC code: MMs01043714

Type: Neutral
Formula: C₂₀H₁₈ClFN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(CCC)c2ccc(F)cc2)cc1

InChI:

InChI=1/C20H18ClFN2O3/c1-2-9-24(14-6-4-13(22)5-7-14)18(25)11-16-15-10-12(21)3-8-17(15)23-19(16)20(26)27/h3-8,10,23H,2,9,11H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3377 kcal/mol

Physical Properties
Molecular Weight: 388.826 g/mol	logS: -5.28082	SlogP: 4.64427	Reactive groups: 0

Topological Properties
Globularity: 0.257311	Sterimol/B1: 2.45521	Sterimol/B2: 2.9181	Sterimol/B3: 6.89429
Sterimol/B4: 8.1328	Sterimol/L: 14.4849

Surface and Volume Properties
Accessible surface: 619.502	Positive charged surface: 319.021	Negative charged surface: 297.448	Volume: 345.5
Hydrophobic surface: 473.89	Hydrophilic surface: 145.612

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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Ions/Tautomers related molecules

MMs01043715
CHEMDIV-ZINC06820546