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MMsINC code: MMs03070253

Type: Ionized
Formula: C₁₇H₁₂F₂NO₂-

SMILES:

Fc1cc(F)ccc1-c1[nH]c2c(cccc2C)c1CC(=O)[O-]

InChI:

InChI=1/C17H13F2NO2/c1-9-3-2-4-11-13(8-15(21)22)17(20-16(9)11)12-6-5-10(18)7-14(12)19/h2-7,20H,8H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3118 kcal/mol

Physical Properties
Molecular Weight: 300.284 g/mol	logS: -5.11171	SlogP: 2.71389	Reactive groups: 0

Topological Properties
Globularity: 0.0771509	Sterimol/B1: 1.98162	Sterimol/B2: 3.09701	Sterimol/B3: 4.08609
Sterimol/B4: 8.65954	Sterimol/L: 14.0438

Surface and Volume Properties
Accessible surface: 502.439	Positive charged surface: 233.394	Negative charged surface: 265.244	Volume: 268.125
Hydrophobic surface: 410.22	Hydrophilic surface: 92.219

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

MMs03070252
PUBCHEM-ZINC03752499