MMsINC Database Search


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MMsINC code: MMs00661694

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(ccc1Cl)C(=O)Nc1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C16H13Cl2NO4/c1-22-15(20)9-23-12-5-3-11(4-6-12)19-16(21)10-2-7-13(17)14(18)8-10/h2-8H,9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3459 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.282	SlogP: 3.7975	Reactive groups: 1

Topological Properties
Globularity: 0.0109921	Sterimol/B1: 2.76215	Sterimol/B2: 2.94086	Sterimol/B3: 3.22238
Sterimol/B4: 5.20056	Sterimol/L: 20.6687

Surface and Volume Properties
Accessible surface: 590.502	Positive charged surface: 296.004	Negative charged surface: 294.498	Volume: 300
Hydrophobic surface: 498.661	Hydrophilic surface: 91.841

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.