MMsINC Database Search


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MMsINC code: MMs02755420

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc(C(OCC)=O)c(O)cc1

InChI:

InChI=1/C16H13Cl2NO4/c1-2-23-16(22)12-8-10(4-6-14(12)20)19-15(21)11-5-3-9(17)7-13(11)18/h3-8,20H,2H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5118 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.17044	SlogP: 4.128	Reactive groups: 0

Topological Properties
Globularity: 0.0287517	Sterimol/B1: 2.20548	Sterimol/B2: 2.43692	Sterimol/B3: 4.01554
Sterimol/B4: 9.53154	Sterimol/L: 15.7632

Surface and Volume Properties
Accessible surface: 581.942	Positive charged surface: 292.675	Negative charged surface: 289.267	Volume: 298
Hydrophobic surface: 455.542	Hydrophilic surface: 126.4

Pharmacophoric Properties
Hydrogen bond donors: 2	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.