MMsINC Database Search


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MMsINC code: MMs01262513

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)COc1ccccc1C

InChI:

InChI=1/C16H15ClN2O4/c1-11-4-2-3-5-13(11)22-10-16(21)23-9-15(20)19-14-7-6-12(17)8-18-14/h2-8H,9-10H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2854 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -3.78774	SlogP: 2.60412	Reactive groups: 1

Topological Properties
Globularity: 0.00478264	Sterimol/B1: 1.969	Sterimol/B2: 2.50895	Sterimol/B3: 2.51764
Sterimol/B4: 6.83977	Sterimol/L: 20.2572

Surface and Volume Properties
Accessible surface: 601.372	Positive charged surface: 343.565	Negative charged surface: 257.807	Volume: 298.75
Hydrophobic surface: 491.461	Hydrophilic surface: 109.911

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.