MMsINC Database Search


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MMsINC code: MMs01078701

Type: Neutral
Formula: C₁₉H₁₂Cl₄N₂O₃

SMILES:

Clc1c(Cl)c(Cl)c2c(c1Cl)C(=O)N(CCc1c3cc(OC)ccc3[nH]c1)C2=O

InChI:

InChI=1/C19H12Cl4N2O3/c1-28-9-2-3-11-10(6-9)8(7-24-11)4-5-25-18(26)12-13(19(25)27)15(21)17(23)16(22)14(12)20/h2-3,6-7,24H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5303 kcal/mol

Physical Properties
Molecular Weight: 458.128 g/mol	logS: -7.04154	SlogP: 5.62877	Reactive groups: 0

Topological Properties
Globularity: 0.0151152	Sterimol/B1: 2.71739	Sterimol/B2: 2.79279	Sterimol/B3: 2.83452
Sterimol/B4: 8.13263	Sterimol/L: 18.0463

Surface and Volume Properties
Accessible surface: 650.8	Positive charged surface: 292.607	Negative charged surface: 353.33	Volume: 361
Hydrophobic surface: 532.423	Hydrophilic surface: 118.377

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.