MMsINC Database Search


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MMsINC code: MMs01246213

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1ccccc1NC(=O)COC(=O)COc1ccc(Cl)cc1

InChI:

InChI=1/C16H13Cl2NO4/c17-11-5-7-12(8-6-11)22-10-16(21)23-9-15(20)19-14-4-2-1-3-13(14)18/h1-8H,9-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3567 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.30844	SlogP: 3.5541	Reactive groups: 1

Topological Properties
Globularity: 0.00744956	Sterimol/B1: 2.24404	Sterimol/B2: 2.52351	Sterimol/B3: 3.262
Sterimol/B4: 6.37998	Sterimol/L: 20.4426

Surface and Volume Properties
Accessible surface: 599.083	Positive charged surface: 277.803	Negative charged surface: 321.28	Volume: 301
Hydrophobic surface: 508.086	Hydrophilic surface: 90.997

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.