MMsINC Database Search


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MMsINC code: MMs01347212

Type: Neutral
Formula: C₁₇H₁₄ClF₃N₂O₄

SMILES:

Clc1cc(cnc1NC(=O)COC(=O)COc1cc(ccc1)C)C(F)(F)F

InChI:

InChI=1/C17H14ClF3N2O4/c1-10-3-2-4-12(5-10)26-9-15(25)27-8-14(24)23-16-13(18)6-11(7-22-16)17(19,20)21/h2-7H,8-9H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2 kcal/mol

Physical Properties
Molecular Weight: 402.756 g/mol	logS: -5.15774	SlogP: 3.93442	Reactive groups: 1

Topological Properties
Globularity: 0.00520071	Sterimol/B1: 2.37873	Sterimol/B2: 2.81107	Sterimol/B3: 4.45099
Sterimol/B4: 5.34914	Sterimol/L: 21.6741

Surface and Volume Properties
Accessible surface: 650.133	Positive charged surface: 312.361	Negative charged surface: 337.772	Volume: 324.625
Hydrophobic surface: 439.043	Hydrophilic surface: 211.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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.