MMsINC Database Search


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

MMsINC code: MMs00600578

Type: Neutral
Formula: C₁₆H₁₇ClFNO₃

SMILES:

Clc1cc(NCc2ccc(OC)c(OC)c2OC)ccc1F

InChI:

InChI=1/C16H17ClFNO3/c1-20-14-7-4-10(15(21-2)16(14)22-3)9-19-11-5-6-13(18)12(17)8-11/h4-8,19H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7976 kcal/mol

Physical Properties
Molecular Weight: 325.767 g/mol	logS: -4.12965	SlogP: 4.3834	Reactive groups: 0

Topological Properties
Globularity: 0.126663	Sterimol/B1: 2.33698	Sterimol/B2: 3.91966	Sterimol/B3: 4.40782
Sterimol/B4: 6.70269	Sterimol/L: 16.4795

Surface and Volume Properties
Accessible surface: 570.089	Positive charged surface: 376.655	Negative charged surface: 193.434	Volume: 293.5
Hydrophobic surface: 536.961	Hydrophilic surface: 33.128

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.