MMsINC Database Search


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MMsINC code: MMs01483019

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ncccc1C(OC(C(=O)Nc1ccccc1OC)C)=O

InChI:

InChI=1/C16H15ClN2O4/c1-10(23-16(21)11-6-5-9-18-14(11)17)15(20)19-12-7-3-4-8-13(12)22-2/h3-10H,1-2H3,(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9611 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -3.92804	SlogP: 2.9276	Reactive groups: 0

Topological Properties
Globularity: 0.0655597	Sterimol/B1: 2.15171	Sterimol/B2: 3.4081	Sterimol/B3: 5.73746
Sterimol/B4: 6.50491	Sterimol/L: 16.6807

Surface and Volume Properties
Accessible surface: 574.8	Positive charged surface: 347.183	Negative charged surface: 227.617	Volume: 297.75
Hydrophobic surface: 468.948	Hydrophilic surface: 105.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.