MMsINC Database Search


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MMsINC code: MMs01341962

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₅

SMILES:

Clc1cc(NC(=O)COC(=O)CCOc2ccccc2OC)cc(Cl)c1

InChI:

InChI=1/C18H17Cl2NO5/c1-24-15-4-2-3-5-16(15)25-7-6-18(23)26-11-17(22)21-14-9-12(19)8-13(20)10-14/h2-5,8-10H,6-7,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9158 kcal/mol

Physical Properties
Molecular Weight: 398.242 g/mol	logS: -5.24074	SlogP: 3.9528	Reactive groups: 1

Topological Properties
Globularity: 0.00980285	Sterimol/B1: 2.68356	Sterimol/B2: 3.15271	Sterimol/B3: 3.4015
Sterimol/B4: 7.39519	Sterimol/L: 21.4933

Surface and Volume Properties
Accessible surface: 679.698	Positive charged surface: 369.012	Negative charged surface: 310.686	Volume: 342.75
Hydrophobic surface: 581.573	Hydrophilic surface: 98.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.