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MMsINC code: MMs03072030

Type: Neutral
Formula: C₂₀H₁₇F₂NO₂

SMILES:

Fc1cc(F)ccc1-c1nc2c(cc(cc2)CCCC)c(c1)C(O)=O

InChI:

InChI=1/C20H17F2NO2/c1-2-3-4-12-5-8-18-15(9-12)16(20(24)25)11-19(23-18)14-7-6-13(21)10-17(14)22/h5-11H,2-4H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4294 kcal/mol

Physical Properties
Molecular Weight: 341.357 g/mol	logS: -6.94754	SlogP: 5.22077	Reactive groups: 0

Topological Properties
Globularity: 0.0334794	Sterimol/B1: 2.06678	Sterimol/B2: 4.39072	Sterimol/B3: 4.54842
Sterimol/B4: 6.27787	Sterimol/L: 18.7775

Surface and Volume Properties
Accessible surface: 583.448	Positive charged surface: 330.187	Negative charged surface: 241.951	Volume: 314.5
Hydrophobic surface: 453.736	Hydrophilic surface: 129.712

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03072031
PUBCHEM-ZINC03757457