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MMsINC code: MMs01199588

Type: Neutral
Formula: C₁₇H₁₃F₂NO₂

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)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9875 kcal/mol

Physical Properties
Molecular Weight: 301.292 g/mol	logS: -3.81999	SlogP: 4.0527	Reactive groups: 0

Topological Properties
Globularity: 0.24672	Sterimol/B1: 2.79505	Sterimol/B2: 4.67103	Sterimol/B3: 5.15928
Sterimol/B4: 5.34772	Sterimol/L: 13.2198

Surface and Volume Properties
Accessible surface: 501.162	Positive charged surface: 252.087	Negative charged surface: 244.359	Volume: 265
Hydrophobic surface: 375.96	Hydrophilic surface: 125.202

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

MMs01199589
COMGENEX-ZINC06740755