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MMsINC code: MMs01043715

Type: Ionized
Formula: C₂₀H₁₇ClFN₂O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.341 kcal/mol

Physical Properties
Molecular Weight: 387.818 g/mol	logS: -5.54127	SlogP: 3.30957	Reactive groups: 0

Topological Properties
Globularity: 0.166328	Sterimol/B1: 2.07602	Sterimol/B2: 5.61623	Sterimol/B3: 5.84242
Sterimol/B4: 9.12998	Sterimol/L: 15.8195

Surface and Volume Properties
Accessible surface: 605.024	Positive charged surface: 289.59	Negative charged surface: 312.154	Volume: 346.625
Hydrophobic surface: 472.426	Hydrophilic surface: 132.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs01043714
CHEMDIV-ZINC06820546