MMsINC Database Search


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MMsINC code: MMs00727490

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

Clc1ccc(NC(=O)\C(=C/c2ccc(OCC(OCC)=O)cc2)\C#N)cc1

InChI:

InChI=1/C20H17ClN2O4/c1-2-26-19(24)13-27-18-9-3-14(4-10-18)11-15(12-22)20(25)23-17-7-5-16(21)6-8-17/h3-11H,2,13H2,1H3,(H,23,25)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.444 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -5.7677	SlogP: 3.82758	Reactive groups: 1

Topological Properties
Globularity: 0.038853	Sterimol/B1: 2.65827	Sterimol/B2: 4.33902	Sterimol/B3: 6.34122
Sterimol/B4: 6.99979	Sterimol/L: 18.4756

Surface and Volume Properties
Accessible surface: 680.003	Positive charged surface: 372.446	Negative charged surface: 307.558	Volume: 350.875
Hydrophobic surface: 514.272	Hydrophilic surface: 165.731

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.