MMsINC Database Search


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MMsINC code: MMs01256149

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₂

SMILES:

Clc1ccc(cc1NC(=O)COc1ccc(cc1C)C)C(F)(F)F

InChI:

InChI=1/C17H15ClF3NO2/c1-10-3-6-15(11(2)7-10)24-9-16(23)22-14-8-12(17(19,20)21)4-5-13(14)18/h3-8H,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7751 kcal/mol

Physical Properties
Molecular Weight: 357.759 g/mol	logS: -5.85692	SlogP: 5.30464	Reactive groups: 0

Topological Properties
Globularity: 0.0181212	Sterimol/B1: 2.71671	Sterimol/B2: 3.11977	Sterimol/B3: 5.06583
Sterimol/B4: 5.07044	Sterimol/L: 17.3009

Surface and Volume Properties
Accessible surface: 590.385	Positive charged surface: 266.072	Negative charged surface: 324.313	Volume: 302.375
Hydrophobic surface: 444.979	Hydrophilic surface: 145.406

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.