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MMsINC code: MMs00967438

Type: Ionized
Formula: C₁₈H₁₃ClFN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2cc(F)c(cc2)C)cc1

InChI:

InChI=1/C18H14ClFN2O3/c1-9-2-4-11(7-14(9)20)21-16(23)8-13-12-6-10(19)3-5-15(12)22-17(13)18(24)25/h2-7,22H,8H2,1H3,(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)=19.7161 kcal/mol

Physical Properties
Molecular Weight: 359.764 g/mol	logS: -5.27875	SlogP: 2.81349	Reactive groups: 0

Topological Properties
Globularity: 0.0792637	Sterimol/B1: 2.55786	Sterimol/B2: 4.91091	Sterimol/B3: 5.22274
Sterimol/B4: 6.01089	Sterimol/L: 16.4106

Surface and Volume Properties
Accessible surface: 562.722	Positive charged surface: 254.293	Negative charged surface: 303.594	Volume: 307.5
Hydrophobic surface: 441.286	Hydrophilic surface: 121.436

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:

MMs00967437
CHEMDIV-ZINC04920237