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MMsINC code: MMs00832241

Type: Neutral
Formula: C₂₁H₂₀FNO₂

SMILES:

Fc1ccc(cc1)-c1n(-c2cc(ccc2C)C)c(cc1)CCC(O)=O

InChI:

InChI=1/C21H20FNO2/c1-14-3-4-15(2)20(13-14)23-18(10-12-21(24)25)9-11-19(23)16-5-7-17(22)8-6-16/h3-9,11,13H,10,12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8749 kcal/mol

Physical Properties
Molecular Weight: 337.394 g/mol	logS: -4.93623	SlogP: 4.91741	Reactive groups: 0

Topological Properties
Globularity: 0.226283	Sterimol/B1: 2.41509	Sterimol/B2: 2.43802	Sterimol/B3: 6.77127
Sterimol/B4: 9.06069	Sterimol/L: 15.5482

Surface and Volume Properties
Accessible surface: 578.456	Positive charged surface: 325.847	Negative charged surface: 252.609	Volume: 329.25
Hydrophobic surface: 477.475	Hydrophilic surface: 100.981

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00832242
CHEMDIV-ZINC00094811