MMsINC Database Search


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MMsINC code: MMs01658514

Type: Neutral
Formula: C₁₈H₁₅FN₂O₃

SMILES:

Fc1ccc(NC(=O)C(OC(=O)c2c3c([nH]c2)cccc3)C)cc1

InChI:

InChI=1/C18H15FN2O3/c1-11(17(22)21-13-8-6-12(19)7-9-13)24-18(23)15-10-20-16-5-3-2-4-14(15)16/h2-11,20H,1H3,(H,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1312 kcal/mol

Physical Properties
Molecular Weight: 326.327 g/mol	logS: -4.67513	SlogP: 3.491	Reactive groups: 0

Topological Properties
Globularity: 0.0489123	Sterimol/B1: 2.18769	Sterimol/B2: 2.2737	Sterimol/B3: 5.40031
Sterimol/B4: 6.09793	Sterimol/L: 18.6484

Surface and Volume Properties
Accessible surface: 574.699	Positive charged surface: 299.793	Negative charged surface: 268.643	Volume: 298.625
Hydrophobic surface: 442.026	Hydrophilic surface: 132.673

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.