MMsINC Database Search


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MMsINC code: MMs01266044

Type: Neutral
Formula: C₁₅H₁₀ClF₂NO₄

SMILES:

Clc1ncccc1C(OCC(=O)c1ccc(OC(F)F)cc1)=O

InChI:

InChI=1/C15H10ClF2NO4/c16-13-11(2-1-7-19-13)14(21)22-8-12(20)9-3-5-10(6-4-9)23-15(17)18/h1-7,15H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8832 kcal/mol

Physical Properties
Molecular Weight: 341.697 g/mol	logS: -3.78752	SlogP: 3.796	Reactive groups: 0

Topological Properties
Globularity: 0.00619575	Sterimol/B1: 2.63805	Sterimol/B2: 2.63808	Sterimol/B3: 3.30343
Sterimol/B4: 6.32105	Sterimol/L: 18.5049

Surface and Volume Properties
Accessible surface: 542.425	Positive charged surface: 261.647	Negative charged surface: 280.778	Volume: 274
Hydrophobic surface: 368.232	Hydrophilic surface: 174.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.