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MMsINC code: MMs03070252

Type: Neutral
Formula: C₁₇H₁₃F₂NO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7598 kcal/mol

Physical Properties
Molecular Weight: 301.292 g/mol	logS: -4.85126	SlogP: 4.04859	Reactive groups: 0

Topological Properties
Globularity: 0.0882544	Sterimol/B1: 2.11641	Sterimol/B2: 2.55213	Sterimol/B3: 3.79369
Sterimol/B4: 8.16015	Sterimol/L: 14.0245

Surface and Volume Properties
Accessible surface: 499.547	Positive charged surface: 270.304	Negative charged surface: 225.5	Volume: 268.75
Hydrophobic surface: 407.782	Hydrophilic surface: 91.765

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03070253
PUBCHEM-ZINC03752499