MMsINC Database Search


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MMsINC code: MMs01421422

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₆

SMILES:

Clc1c(NC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)cccc1Cl

InChI:

InChI=1/C18H17Cl2NO6/c1-24-13-8-7-10(16(25-2)17(13)26-3)18(23)27-9-14(22)21-12-6-4-5-11(19)15(12)20/h4-8H,9H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.802 kcal/mol

Physical Properties
Molecular Weight: 414.241 g/mol	logS: -5.38276	SlogP: 3.8147	Reactive groups: 0

Topological Properties
Globularity: 0.0303712	Sterimol/B1: 1.969	Sterimol/B2: 3.22757	Sterimol/B3: 3.71715
Sterimol/B4: 8.89742	Sterimol/L: 19.5612

Surface and Volume Properties
Accessible surface: 664.537	Positive charged surface: 419.68	Negative charged surface: 244.857	Volume: 352.25
Hydrophobic surface: 581.293	Hydrophilic surface: 83.244

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.