MMsINC Database Search


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MMsINC code: MMs01058760

Type: Neutral
Formula: C₁₄H₁₅FN₂O₂

SMILES:

Fc1ccc(NCc2c([O-])c([nH+]cc2CO)C)cc1

InChI:

InChI=1/C14H15FN2O2/c1-9-14(19)13(10(8-18)6-16-9)7-17-12-4-2-11(15)3-5-12/h2-6,17-19H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2794 kcal/mol

Physical Properties
Molecular Weight: 262.284 g/mol	logS: -1.9446	SlogP: 2.72922	Reactive groups: 0

Topological Properties
Globularity: 0.0949268	Sterimol/B1: 2.34003	Sterimol/B2: 3.58812	Sterimol/B3: 3.81227
Sterimol/B4: 8.06541	Sterimol/L: 14.4605

Surface and Volume Properties
Accessible surface: 485.544	Positive charged surface: 301.741	Negative charged surface: 183.803	Volume: 245.5
Hydrophobic surface: 343.287	Hydrophilic surface: 142.257

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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: no related molecules available.