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MMsINC code: MMs02821889

Type: Ionized
Formula: C₂₂H₁₆ClFNO₃-

SMILES:

Clc1cc(N(C(=O)c2ccccc2)C(Cc2ccccc2)C(=O)[O-])ccc1F

InChI:

InChI=1/C22H17ClFNO3/c23-18-14-17(11-12-19(18)24)25(21(26)16-9-5-2-6-10-16)20(22(27)28)13-15-7-3-1-4-8-15/h1-12,14,20H,13H2,(H,27,28)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.871 kcal/mol

Physical Properties
Molecular Weight: 396.825 g/mol	logS: -6.36381	SlogP: 3.48707	Reactive groups: 0

Topological Properties
Globularity: 0.330118	Sterimol/B1: 3.57237	Sterimol/B2: 5.53797	Sterimol/B3: 6.29004
Sterimol/B4: 6.45953	Sterimol/L: 13.4359

Surface and Volume Properties
Accessible surface: 588.756	Positive charged surface: 270.027	Negative charged surface: 318.729	Volume: 360.375
Hydrophobic surface: 498.434	Hydrophilic surface: 90.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02821888
PUBCHEM-ZINC01841723