MMsINC Database Search


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

MMsINC code: MMs01405768

Type: Neutral
Formula: C₁₉H₁₅ClFNO₂

SMILES:

Clc1cc2c(nc(C)c(C(OCC)=O)c2-c2ccccc2F)cc1

InChI:

InChI=1/C19H15ClFNO2/c1-3-24-19(23)17-11(2)22-16-9-8-12(20)10-14(16)18(17)13-6-4-5-7-15(13)21/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6449 kcal/mol

Physical Properties
Molecular Weight: 343.785 g/mol	logS: -6.4514	SlogP: 5.17942	Reactive groups: 0

Topological Properties
Globularity: 0.135804	Sterimol/B1: 2.39532	Sterimol/B2: 5.06435	Sterimol/B3: 5.08814
Sterimol/B4: 7.21193	Sterimol/L: 14.6133

Surface and Volume Properties
Accessible surface: 563.118	Positive charged surface: 291.742	Negative charged surface: 267.287	Volume: 312.625
Hydrophobic surface: 498.667	Hydrophilic surface: 64.451

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.