MMsINC Database Search


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MMsINC code: MMs01333312

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)COc1ccccc1\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C17H13FN2O2/c18-15-7-5-12(6-8-15)11-22-16-4-2-1-3-13(16)9-14(10-19)17(20)21/h1-9H,11H2,(H2,20,21)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5352 kcal/mol

Physical Properties
Molecular Weight: 296.301 g/mol	logS: -4.64304	SlogP: 3.06338	Reactive groups: 1

Topological Properties
Globularity: 0.077842	Sterimol/B1: 3.16528	Sterimol/B2: 3.353	Sterimol/B3: 3.84569
Sterimol/B4: 8.64871	Sterimol/L: 14.2855

Surface and Volume Properties
Accessible surface: 537.949	Positive charged surface: 281.473	Negative charged surface: 256.476	Volume: 274.75
Hydrophobic surface: 374.916	Hydrophilic surface: 163.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.