MMsINC Database Search


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MMsINC code: MMs01401182

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2ccc(cc2)C#N)=O)cc1

InChI:

InChI=1/C17H13ClN2O4/c18-13-3-7-15(8-4-13)23-11-17(22)24-10-16(21)20-14-5-1-12(9-19)2-6-14/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)=87.6511 kcal/mol

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

Topological Properties
Globularity: 0.00908058	Sterimol/B1: 2.14323	Sterimol/B2: 2.75359	Sterimol/B3: 3.19258
Sterimol/B4: 5.43873	Sterimol/L: 22.0979

Surface and Volume Properties
Accessible surface: 615.844	Positive charged surface: 311.698	Negative charged surface: 304.146	Volume: 306.375
Hydrophobic surface: 438.191	Hydrophilic surface: 177.653

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.