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MMsINC code: MMs01172549

Type: Neutral
Formula: C₁₈H₁₅FNO₃-

SMILES:

Fc1ccccc1C(CC(=O)[O-])c1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C18H16FNO3/c1-23-11-6-7-17-14(8-11)15(10-20-17)13(9-18(21)22)12-4-2-3-5-16(12)19/h2-8,10,13,20H,9H2,1H3,(H,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2951 kcal/mol

Physical Properties
Molecular Weight: 312.32 g/mol	logS: -3.83584	SlogP: 2.5875	Reactive groups: 0

Topological Properties
Globularity: 0.204987	Sterimol/B1: 3.941	Sterimol/B2: 4.26903	Sterimol/B3: 4.7751
Sterimol/B4: 6.01154	Sterimol/L: 13.7385

Surface and Volume Properties
Accessible surface: 532.562	Positive charged surface: 300.805	Negative charged surface: 227.665	Volume: 291.125
Hydrophobic surface: 396.314	Hydrophilic surface: 136.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01172550
COMGENEX-ZINC05066278