MMsINC Database Search


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MMsINC code: MMs00788754

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1ccccc1C(=O)NCC(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C17H17ClN2O4/c1-23-11-7-8-15(24-2)14(9-11)20-16(21)10-19-17(22)12-5-3-4-6-13(12)18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.417 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.36249	SlogP: 2.7257	Reactive groups: 0

Topological Properties
Globularity: 0.0153857	Sterimol/B1: 2.54949	Sterimol/B2: 2.68141	Sterimol/B3: 3.30141
Sterimol/B4: 9.28915	Sterimol/L: 16.8618

Surface and Volume Properties
Accessible surface: 601.365	Positive charged surface: 391.417	Negative charged surface: 209.948	Volume: 315
Hydrophobic surface: 506.14	Hydrophilic surface: 95.225

Pharmacophoric Properties
Hydrogen bond donors: 2	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.