MMsINC Database Search


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MMsINC code: MMs02106219

Type: Neutral
Formula: C₁₉H₁₃Cl₂NO₃

SMILES:

Clc1c2c(ncc1C(OCC)=O)c(cc(Cl)c2)C(=O)c1ccccc1

InChI:

InChI=1/C19H13Cl2NO3/c1-2-25-19(24)15-10-22-17-13(16(15)21)8-12(20)9-14(17)18(23)11-6-4-3-5-7-11/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8519 kcal/mol

Physical Properties
Molecular Weight: 374.223 g/mol	logS: -6.22375	SlogP: 4.9493	Reactive groups: 0

Topological Properties
Globularity: 0.0791286	Sterimol/B1: 3.13853	Sterimol/B2: 3.91764	Sterimol/B3: 4.53957
Sterimol/B4: 9.38794	Sterimol/L: 14.7841

Surface and Volume Properties
Accessible surface: 606.871	Positive charged surface: 301.347	Negative charged surface: 300.387	Volume: 322.75
Hydrophobic surface: 513.158	Hydrophilic surface: 93.713

Pharmacophoric Properties
Hydrogen bond donors: 0	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.