MMsINC Database Search


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MMsINC code: MMs00529553

Type: Neutral
Formula: C₁₈H₁₃ClF₃NO₂

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=O)C(F)(F)F)cc1

InChI:

InChI=1/C18H13ClF3NO2/c19-12-5-7-13(8-6-12)25-10-9-23-11-15(17(24)18(20,21)22)14-3-1-2-4-16(14)23/h1-8,11H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.183 kcal/mol

Physical Properties
Molecular Weight: 367.754 g/mol	logS: -5.5357	SlogP: 5.805	Reactive groups: 0

Topological Properties
Globularity: 0.0969026	Sterimol/B1: 2.89427	Sterimol/B2: 3.69479	Sterimol/B3: 4.30735
Sterimol/B4: 8.20772	Sterimol/L: 16.1788

Surface and Volume Properties
Accessible surface: 582.378	Positive charged surface: 231.428	Negative charged surface: 345.107	Volume: 308.375
Hydrophobic surface: 433.627	Hydrophilic surface: 148.751

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.