MMsINC Database Search


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MMsINC code: MMs01358458

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₅

SMILES:

Clc1ccccc1NC(=O)COC(=O)c1ccccc1NC(=O)c1occc1

InChI:

InChI=1/C20H15ClN2O5/c21-14-7-2-4-9-16(14)22-18(24)12-28-20(26)13-6-1-3-8-15(13)23-19(25)17-10-5-11-27-17/h1-11H,12H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.094 kcal/mol

Physical Properties
Molecular Weight: 398.802 g/mol	logS: -6.21889	SlogP: 3.9808	Reactive groups: 0

Topological Properties
Globularity: 0.0110007	Sterimol/B1: 2.47683	Sterimol/B2: 2.96264	Sterimol/B3: 3.14898
Sterimol/B4: 9.89134	Sterimol/L: 19.6391

Surface and Volume Properties
Accessible surface: 659.019	Positive charged surface: 329.481	Negative charged surface: 329.539	Volume: 347.875
Hydrophobic surface: 550.991	Hydrophilic surface: 108.028

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.