MMsINC Database Search


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MMsINC code: MMs01969549

Type: Neutral
Formula: C₁₆H₁₀ClF₃N₂O₃

SMILES:

Clc1cc2N(CC(=O)Nc3ccccc3C(F)(F)F)C(Oc2cc1)=O

InChI:

InChI=1/C16H10ClF3N2O3/c17-9-5-6-13-12(7-9)22(15(24)25-13)8-14(23)21-11-4-2-1-3-10(11)16(18,19)20/h1-7H,8H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8922 kcal/mol

Physical Properties
Molecular Weight: 370.714 g/mol	logS: -5.84364	SlogP: 4.6278	Reactive groups: 0

Topological Properties
Globularity: 0.126349	Sterimol/B1: 2.95629	Sterimol/B2: 3.25028	Sterimol/B3: 5.58604
Sterimol/B4: 6.12392	Sterimol/L: 14.6102

Surface and Volume Properties
Accessible surface: 547.564	Positive charged surface: 211.844	Negative charged surface: 335.72	Volume: 288.125
Hydrophobic surface: 359.861	Hydrophilic surface: 187.703

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.