MMsINC Database Search


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MMsINC code: MMs00117729

Type: Neutral
Formula: C₁₆H₁₅ClFNO₂

SMILES:

Clc1c(cc(OCC(=O)Nc2ccccc2F)cc1C)C

InChI:

InChI=1/C16H15ClFNO2/c1-10-7-12(8-11(2)16(10)17)21-9-15(20)19-14-6-4-3-5-13(14)18/h3-8H,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2011 kcal/mol

Physical Properties
Molecular Weight: 307.752 g/mol	logS: -4.7819	SlogP: 4.11344	Reactive groups: 0

Topological Properties
Globularity: 0.0155804	Sterimol/B1: 2.40113	Sterimol/B2: 2.54092	Sterimol/B3: 3.09988
Sterimol/B4: 7.02564	Sterimol/L: 17.5532

Surface and Volume Properties
Accessible surface: 542.295	Positive charged surface: 288.941	Negative charged surface: 253.354	Volume: 277.625
Hydrophobic surface: 491.042	Hydrophilic surface: 51.253

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

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Ions/Tautomers related molecules: no related molecules available.