MMsINC Database Search


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MMsINC code: MMs01247368

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₃

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)c2cc(Cl)ccc2)cc1

InChI:

InChI=1/C16H13Cl2NO3/c1-10-7-13(18)5-6-14(10)19-15(20)9-22-16(21)11-3-2-4-12(17)8-11/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0558 kcal/mol

Physical Properties
Molecular Weight: 338.19 g/mol	logS: -5.39209	SlogP: 4.09732	Reactive groups: 0

Topological Properties
Globularity: 0.0131606	Sterimol/B1: 2.10878	Sterimol/B2: 2.31755	Sterimol/B3: 3.31771
Sterimol/B4: 7.30743	Sterimol/L: 17.6443

Surface and Volume Properties
Accessible surface: 573.749	Positive charged surface: 258.217	Negative charged surface: 315.531	Volume: 294.375
Hydrophobic surface: 500.41	Hydrophilic surface: 73.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.