MMsINC Database Search


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MMsINC code: MMs01352147

Type: Neutral
Formula: C₁₇H₁₃ClF₃NO₄

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C17H13ClF3NO4/c18-13-5-1-11(2-6-13)9-22-15(23)10-25-16(24)12-3-7-14(8-4-12)26-17(19,20)21/h1-8H,9-10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0034 kcal/mol

Physical Properties
Molecular Weight: 387.741 g/mol	logS: -5.6307	SlogP: 4.3981	Reactive groups: 0

Topological Properties
Globularity: 0.0274532	Sterimol/B1: 2.42099	Sterimol/B2: 3.14384	Sterimol/B3: 4.81662
Sterimol/B4: 4.97825	Sterimol/L: 21.7882

Surface and Volume Properties
Accessible surface: 623.378	Positive charged surface: 269.649	Negative charged surface: 353.728	Volume: 314.625
Hydrophobic surface: 411.414	Hydrophilic surface: 211.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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.