MMsINC Database Search


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MMsINC code: MMs01246482

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₆

SMILES:

Clc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H17Cl2NO6/c1-24-14-6-10(7-15(25-2)17(14)26-3)18(23)27-9-16(22)21-13-8-11(19)4-5-12(13)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)=122.533 kcal/mol

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

Topological Properties
Globularity: 0.0167067	Sterimol/B1: 1.97216	Sterimol/B2: 2.86684	Sterimol/B3: 3.16191
Sterimol/B4: 8.63758	Sterimol/L: 18.4172

Surface and Volume Properties
Accessible surface: 675.864	Positive charged surface: 414.751	Negative charged surface: 261.113	Volume: 351
Hydrophobic surface: 577.753	Hydrophilic surface: 98.111

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.