MMsINC Database Search


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MMsINC code: MMs01103336

Type: Neutral
Formula: C₁₉H₁₅ClF₃NO₂

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=O)C(F)(F)F)cc1C

InChI:

InChI=1/C19H15ClF3NO2/c1-12-10-13(6-7-16(12)20)26-9-8-24-11-15(18(25)19(21,22)23)14-4-2-3-5-17(14)24/h2-7,10-11H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7847 kcal/mol

Physical Properties
Molecular Weight: 381.781 g/mol	logS: -5.69617	SlogP: 6.11342	Reactive groups: 0

Topological Properties
Globularity: 0.0784737	Sterimol/B1: 3.10784	Sterimol/B2: 5.05638	Sterimol/B3: 5.06918
Sterimol/B4: 6.0564	Sterimol/L: 16.4091

Surface and Volume Properties
Accessible surface: 605.774	Positive charged surface: 259.849	Negative charged surface: 340.559	Volume: 323.125
Hydrophobic surface: 456.292	Hydrophilic surface: 149.482

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

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Ions/Tautomers related molecules: no related molecules available.