MMsINC Database Search


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MMsINC code: MMs02358851

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₃

SMILES:

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

InChI:

InChI=1/C16H13ClF3NO3/c17-12-4-6-14(7-5-12)23-8-9-24-15(22)21-13-3-1-2-11(10-13)16(18,19)20/h1-7,10H,8-9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5903 kcal/mol

Physical Properties
Molecular Weight: 359.731 g/mol	logS: -5.29935	SlogP: 5.2978	Reactive groups: 0

Topological Properties
Globularity: 0.0625129	Sterimol/B1: 2.63467	Sterimol/B2: 3.84142	Sterimol/B3: 4.32152
Sterimol/B4: 6.07937	Sterimol/L: 19.2008

Surface and Volume Properties
Accessible surface: 588.588	Positive charged surface: 267.462	Negative charged surface: 321.125	Volume: 296.25
Hydrophobic surface: 424.799	Hydrophilic surface: 163.789

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.