MMsINC Database Search


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MMsINC code: MMs00793863

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccccc1C(O)=O)C

InChI:

InChI=1/C16H13Cl2NO4/c1-9(23-14-7-6-10(17)8-12(14)18)15(20)19-13-5-3-2-4-11(13)16(21)22/h2-9H,1H3,(H,19,20)(H,21,22)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0533 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.19688	SlogP: 4.0976	Reactive groups: 0

Topological Properties
Globularity: 0.0354183	Sterimol/B1: 2.54514	Sterimol/B2: 3.42107	Sterimol/B3: 4.20066
Sterimol/B4: 6.37853	Sterimol/L: 17.2026

Surface and Volume Properties
Accessible surface: 563.143	Positive charged surface: 255.491	Negative charged surface: 307.652	Volume: 297.5
Hydrophobic surface: 431.137	Hydrophilic surface: 132.006

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00793864
CHEMBRIDGE-ZINC04825392