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MMsINC code: MMs00967477

Type: Ionized
Formula: C₁₈H₁₃ClFN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCc2ccc(F)cc2)cc1

InChI:

InChI=1/C18H14ClFN2O3/c19-11-3-6-15-13(7-11)14(17(22-15)18(24)25)8-16(23)21-9-10-1-4-12(20)5-2-10/h1-7,22H,8-9H2,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3106 kcal/mol

Physical Properties
Molecular Weight: 359.764 g/mol	logS: -5.06232	SlogP: 2.44917	Reactive groups: 0

Topological Properties
Globularity: 0.0433121	Sterimol/B1: 2.97484	Sterimol/B2: 3.96922	Sterimol/B3: 4.01272
Sterimol/B4: 6.99172	Sterimol/L: 17.0672

Surface and Volume Properties
Accessible surface: 568.979	Positive charged surface: 258.819	Negative charged surface: 305.274	Volume: 308.25
Hydrophobic surface: 442.324	Hydrophilic surface: 126.655

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00967476
CHEMDIV-ZINC04920321