MMsINC Database Search


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MMsINC code: MMs00539713

Type: Neutral
Formula: C₁₇H₁₄ClF₃N₂O₃

SMILES:

Clc1ccc(OCCNC(=O)C(=O)Nc2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C17H14ClF3N2O3/c18-12-4-6-14(7-5-12)26-9-8-22-15(24)16(25)23-13-3-1-2-11(10-13)17(19,20)21/h1-7,10H,8-9H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3238 kcal/mol

Physical Properties
Molecular Weight: 386.757 g/mol	logS: -5.3951	SlogP: 3.804	Reactive groups: 0

Topological Properties
Globularity: 0.0579446	Sterimol/B1: 2.71615	Sterimol/B2: 4.6183	Sterimol/B3: 5.11717
Sterimol/B4: 5.22293	Sterimol/L: 18.7541

Surface and Volume Properties
Accessible surface: 624.967	Positive charged surface: 280.166	Negative charged surface: 344.801	Volume: 317.75
Hydrophobic surface: 424.042	Hydrophilic surface: 200.925

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.