MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00654562

Type: Neutral
Formula: C₁₃H₁₆FNO₂

SMILES:

Fc1ccccc1C(=O)NC(C)C1OCCC1

InChI:

InChI=1/C13H16FNO2/c1-9(12-7-4-8-17-12)15-13(16)10-5-2-3-6-11(10)14/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,15,16)/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1831 kcal/mol

Physical Properties
Molecular Weight: 237.274 g/mol	logS: -2.84822	SlogP: 2.123	Reactive groups: 0

Topological Properties
Globularity: 0.0541581	Sterimol/B1: 2.18064	Sterimol/B2: 2.58451	Sterimol/B3: 4.59804
Sterimol/B4: 5.55298	Sterimol/L: 14.5111

Surface and Volume Properties
Accessible surface: 459.652	Positive charged surface: 296.612	Negative charged surface: 163.04	Volume: 227.625
Hydrophobic surface: 401.778	Hydrophilic surface: 57.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.