MMsINC Database Search


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MMsINC code: MMs00570857

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₅

SMILES:

Clc1c(OCCNC(=O)c2ccc(OC)c(OC)c2OC)cccc1Cl

InChI:

InChI=1/C18H19Cl2NO5/c1-23-14-8-7-11(16(24-2)17(14)25-3)18(22)21-9-10-26-13-6-4-5-12(19)15(13)20/h4-8H,9-10H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.959 kcal/mol

Physical Properties
Molecular Weight: 400.258 g/mol	logS: -4.99545	SlogP: 3.828	Reactive groups: 0

Topological Properties
Globularity: 0.0621468	Sterimol/B1: 2.13948	Sterimol/B2: 3.20074	Sterimol/B3: 4.8534
Sterimol/B4: 9.00442	Sterimol/L: 17.9885

Surface and Volume Properties
Accessible surface: 664.245	Positive charged surface: 432.915	Negative charged surface: 231.329	Volume: 352
Hydrophobic surface: 619.416	Hydrophilic surface: 44.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.