MMsINC Database Search


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MMsINC code: MMs01322889

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ncc(cc1)C(OCC(=O)NCc1ccc(OC)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5457 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -3.54487	SlogP: 2.4832	Reactive groups: 0

Topological Properties
Globularity: 0.0305595	Sterimol/B1: 2.59852	Sterimol/B2: 3.04918	Sterimol/B3: 4.35215
Sterimol/B4: 4.92022	Sterimol/L: 21.5939

Surface and Volume Properties
Accessible surface: 608.861	Positive charged surface: 360.934	Negative charged surface: 247.927	Volume: 300.875
Hydrophobic surface: 478.542	Hydrophilic surface: 130.319

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.