MMsINC Database Search


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MMsINC code: MMs03036065

Type: Neutral
Formula: C₁₃H₁₅FN₂O₂

SMILES:

FCC(=O)NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C13H15FN2O2/c1-18-10-2-3-12-11(6-10)9(8-16-12)4-5-15-13(17)7-14/h2-3,6,8,16H,4-5,7H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0236 kcal/mol

Physical Properties
Molecular Weight: 250.273 g/mol	logS: -2.25645	SlogP: 1.80467	Reactive groups: 1

Topological Properties
Globularity: 0.045807	Sterimol/B1: 2.54525	Sterimol/B2: 3.11388	Sterimol/B3: 3.61999
Sterimol/B4: 7.61728	Sterimol/L: 14.5057

Surface and Volume Properties
Accessible surface: 489.254	Positive charged surface: 326.914	Negative charged surface: 156.781	Volume: 235.625
Hydrophobic surface: 321.281	Hydrophilic surface: 167.973

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: no related molecules available.