MMsINC Database Search


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MMsINC code: MMs01376219

Type: Neutral
Formula: C₁₆H₁₀Cl₂F₃NO₄

SMILES:

Clc1cccc(Cl)c1C(OCC(=O)Nc1ccc(OC(F)(F)F)cc1)=O

InChI:

InChI=1/C16H10Cl2F3NO4/c17-11-2-1-3-12(18)14(11)15(24)25-8-13(23)22-9-4-6-10(7-5-9)26-16(19,20)21/h1-7H,8H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9172 kcal/mol

Physical Properties
Molecular Weight: 408.159 g/mol	logS: -6.42095	SlogP: 5.1074	Reactive groups: 0

Topological Properties
Globularity: 0.0493619	Sterimol/B1: 2.71723	Sterimol/B2: 4.2678	Sterimol/B3: 5.16172
Sterimol/B4: 5.35168	Sterimol/L: 19.041

Surface and Volume Properties
Accessible surface: 602.375	Positive charged surface: 220.735	Negative charged surface: 381.64	Volume: 309.25
Hydrophobic surface: 408.413	Hydrophilic surface: 193.962

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.