MMsINC Database Search


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MMsINC code: MMs01272699

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)CCOc1ccccc1

InChI:

InChI=1/C16H15ClN2O4/c17-12-6-7-14(18-10-12)19-15(20)11-23-16(21)8-9-22-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4068 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -3.50919	SlogP: 2.6858	Reactive groups: 1

Topological Properties
Globularity: 0.00425502	Sterimol/B1: 2.29538	Sterimol/B2: 2.51865	Sterimol/B3: 3.42122
Sterimol/B4: 4.61779	Sterimol/L: 21.9143

Surface and Volume Properties
Accessible surface: 607.671	Positive charged surface: 344.983	Negative charged surface: 262.688	Volume: 297.375
Hydrophobic surface: 496.211	Hydrophilic surface: 111.46

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.