MMsINC Database Search


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MMsINC code: MMs00586128

Type: Neutral
Formula: C₁₇H₁₆FNO₂

SMILES:

Fc1ccc(cc1)C(=O)NCC1OCCc2c1cccc2

InChI:

InChI=1/C17H16FNO2/c18-14-7-5-13(6-8-14)17(20)19-11-16-15-4-2-1-3-12(15)9-10-21-16/h1-8,16H,9-11H2,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7375 kcal/mol

Physical Properties
Molecular Weight: 285.318 g/mol	logS: -3.9204	SlogP: 2.96497	Reactive groups: 0

Topological Properties
Globularity: 0.030969	Sterimol/B1: 2.7526	Sterimol/B2: 3.27489	Sterimol/B3: 3.3302
Sterimol/B4: 6.26245	Sterimol/L: 16.5281

Surface and Volume Properties
Accessible surface: 522.234	Positive charged surface: 301.953	Negative charged surface: 220.281	Volume: 271.625
Hydrophobic surface: 474.137	Hydrophilic surface: 48.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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.