MMsINC Database Search


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MMsINC code: MMs01628565

Type: Neutral
Formula: C₁₇H₁₆FNO₂

SMILES:

Fc1cc(C)c(NC(=O)\C=C\c2cc(OC)ccc2)cc1

InChI:

InChI=1/C17H16FNO2/c1-12-10-14(18)7-8-16(12)19-17(20)9-6-13-4-3-5-15(11-13)21-2/h3-11H,1-2H3,(H,19,20)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5709 kcal/mol

Physical Properties
Molecular Weight: 285.318 g/mol	logS: -4.36652	SlogP: 3.79462	Reactive groups: 0

Topological Properties
Globularity: 0.00971253	Sterimol/B1: 2.04597	Sterimol/B2: 2.16591	Sterimol/B3: 2.98
Sterimol/B4: 6.69092	Sterimol/L: 18.4453

Surface and Volume Properties
Accessible surface: 540.281	Positive charged surface: 314.952	Negative charged surface: 225.329	Volume: 275.625
Hydrophobic surface: 493.772	Hydrophilic surface: 46.509

Pharmacophoric Properties
Hydrogen bond donors: 1	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.