MMsINC Database Search


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MMsINC code: MMs01410195

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄

SMILES:

Clc1cc(ccc1)C(OCC(=O)N1CC(=O)Nc2c1cccc2)=O

InChI:

InChI=1/C17H13ClN2O4/c18-12-5-3-4-11(8-12)17(23)24-10-16(22)20-9-15(21)19-13-6-1-2-7-14(13)20/h1-8H,9-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8498 kcal/mol

Physical Properties
Molecular Weight: 344.754 g/mol	logS: -4.74227	SlogP: 2.4821	Reactive groups: 0

Topological Properties
Globularity: 0.0166339	Sterimol/B1: 2.63675	Sterimol/B2: 3.08597	Sterimol/B3: 3.45884
Sterimol/B4: 7.27627	Sterimol/L: 16.8288

Surface and Volume Properties
Accessible surface: 571.029	Positive charged surface: 282.252	Negative charged surface: 288.777	Volume: 297.375
Hydrophobic surface: 425.218	Hydrophilic surface: 145.811

Pharmacophoric Properties
Hydrogen bond donors: 1	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.