MMsINC Database Search


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

MMsINC code: MMs01616614

Type: Neutral
Formula: C₁₇H₁₇ClFNO₂

SMILES:

Clc1cc(C)c(OCC(=O)NCc2ccc(F)cc2)c(c1)C

InChI:

InChI=1/C17H17ClFNO2/c1-11-7-14(18)8-12(2)17(11)22-10-16(21)20-9-13-3-5-15(19)6-4-13/h3-8H,9-10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.415 kcal/mol

Physical Properties
Molecular Weight: 321.779 g/mol	logS: -4.72594	SlogP: 4.05754	Reactive groups: 0

Topological Properties
Globularity: 0.0544296	Sterimol/B1: 2.24288	Sterimol/B2: 3.62696	Sterimol/B3: 4.16453
Sterimol/B4: 7.25797	Sterimol/L: 18.1448

Surface and Volume Properties
Accessible surface: 577.497	Positive charged surface: 298.069	Negative charged surface: 279.428	Volume: 299.5
Hydrophobic surface: 520.085	Hydrophilic surface: 57.412

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.