MMsINC Database Search


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MMsINC code: MMs00286961

Type: Neutral
Formula: C₁₅H₁₁ClF₃NO₂

SMILES:

Clc1cc(F)c(F)cc1C(=O)NCCOc1ccccc1F

InChI:

InChI=1/C15H11ClF3NO2/c16-10-8-13(19)12(18)7-9(10)15(21)20-5-6-22-14-4-2-1-3-11(14)17/h1-4,7-8H,5-6H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6456 kcal/mol

Physical Properties
Molecular Weight: 329.705 g/mol	logS: -4.99496	SlogP: 3.5661	Reactive groups: 0

Topological Properties
Globularity: 0.0496302	Sterimol/B1: 2.3028	Sterimol/B2: 4.50136	Sterimol/B3: 4.60561
Sterimol/B4: 4.66073	Sterimol/L: 15.9829

Surface and Volume Properties
Accessible surface: 532.397	Positive charged surface: 247.255	Negative charged surface: 285.142	Volume: 267.25
Hydrophobic surface: 498.777	Hydrophilic surface: 33.62

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.