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MMsINC code: MMs01199591

Type: Ionized
Formula: C₁₇H₁₂F₂NO₂-

SMILES:

Fc1cc(F)ccc1C(CC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H13F2NO2/c18-10-5-6-11(15(19)7-10)13(8-17(21)22)14-9-20-16-4-2-1-3-12(14)16/h1-7,9,13,20H,8H2,(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6491 kcal/mol

Physical Properties
Molecular Weight: 300.284 g/mol	logS: -4.08044	SlogP: 2.718	Reactive groups: 0

Topological Properties
Globularity: 0.294215	Sterimol/B1: 3.02613	Sterimol/B2: 3.38812	Sterimol/B3: 4.9517
Sterimol/B4: 7.87597	Sterimol/L: 12.1959

Surface and Volume Properties
Accessible surface: 488.706	Positive charged surface: 227.495	Negative charged surface: 257.648	Volume: 266.625
Hydrophobic surface: 365.023	Hydrophilic surface: 123.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs01199590
COMGENEX-ZINC06740756