MMsINC Database Search


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MMsINC code: MMs01410462

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄

SMILES:

Clc1cc(ccc1)C(OCC(=O)Nc1ccc(cc1)C(=O)N)=O

InChI:

InChI=1/C16H13ClN2O4/c17-12-3-1-2-11(8-12)16(22)23-9-14(20)19-13-6-4-10(5-7-13)15(18)21/h1-8H,9H2,(H2,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7863 kcal/mol

Physical Properties
Molecular Weight: 332.743 g/mol	logS: -4.74945	SlogP: 2.2344	Reactive groups: 0

Topological Properties
Globularity: 0.011794	Sterimol/B1: 2.67389	Sterimol/B2: 2.89405	Sterimol/B3: 4.42529
Sterimol/B4: 5.49894	Sterimol/L: 18.4917

Surface and Volume Properties
Accessible surface: 572.687	Positive charged surface: 289.708	Negative charged surface: 282.978	Volume: 291.125
Hydrophobic surface: 386.777	Hydrophilic surface: 185.91

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.