MMsINC Database Search


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MMsINC code: MMs01319452

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2cc(ccc2)C#N)=O)cc1

InChI:

InChI=1/C17H13ClN2O4/c18-13-4-6-15(7-5-13)23-11-17(22)24-10-16(21)20-14-3-1-2-12(8-14)9-19/h1-8H,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7138 kcal/mol

Physical Properties
Molecular Weight: 344.754 g/mol	logS: -4.92508	SlogP: 2.77238	Reactive groups: 1

Topological Properties
Globularity: 0.0111088	Sterimol/B1: 2.097	Sterimol/B2: 3.469	Sterimol/B3: 3.61339
Sterimol/B4: 6.34622	Sterimol/L: 20.3917

Surface and Volume Properties
Accessible surface: 610.397	Positive charged surface: 307.281	Negative charged surface: 303.116	Volume: 304.75
Hydrophobic surface: 433.484	Hydrophilic surface: 176.913

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.