MMsINC Database Search


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MMsINC code: MMs00744965

Type: Neutral
Formula: C₁₇H₁₆Cl₂FNO₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C17H16Cl2FNO2/c18-13-5-8-16(15(19)10-13)23-9-1-2-17(22)21-11-12-3-6-14(20)7-4-12/h3-8,10H,1-2,9,11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.061 kcal/mol

Physical Properties
Molecular Weight: 356.224 g/mol	logS: -5.22298	SlogP: 4.8743	Reactive groups: 0

Topological Properties
Globularity: 0.0305024	Sterimol/B1: 2.42032	Sterimol/B2: 4.31978	Sterimol/B3: 4.79137
Sterimol/B4: 4.81932	Sterimol/L: 20.6369

Surface and Volume Properties
Accessible surface: 618.824	Positive charged surface: 303.881	Negative charged surface: 314.943	Volume: 312.875
Hydrophobic surface: 565.01	Hydrophilic surface: 53.814

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.