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MMsINC code: MMs00793806

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₆

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1cc(OC)c(OC)cc1C(O)=O)C

InChI:

InChI=1/C18H17Cl2NO6/c1-9(27-14-5-4-10(19)6-12(14)20)17(22)21-13-8-16(26-3)15(25-2)7-11(13)18(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.799 kcal/mol

Physical Properties
Molecular Weight: 414.241 g/mol	logS: -5.29764	SlogP: 4.1148	Reactive groups: 0

Topological Properties
Globularity: 0.0614947	Sterimol/B1: 1.969	Sterimol/B2: 5.72875	Sterimol/B3: 5.9581
Sterimol/B4: 6.04948	Sterimol/L: 19.3166

Surface and Volume Properties
Accessible surface: 647.72	Positive charged surface: 367.05	Negative charged surface: 280.67	Volume: 348.375
Hydrophobic surface: 497.379	Hydrophilic surface: 150.341

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00793807
CHEMBRIDGE-ZINC04825130