MMsINC Database Search


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MMsINC code: MMs02251038

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₅

SMILES:

Clc1ccc(OCC(=O)NCCOC(=O)COc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C18H17Cl2NO5/c19-13-1-5-15(6-2-13)25-11-17(22)21-9-10-24-18(23)12-26-16-7-3-14(20)4-8-16/h1-8H,9-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0898 kcal/mol

Physical Properties
Molecular Weight: 398.242 g/mol	logS: -5.3293	SlogP: 3.1106	Reactive groups: 1

Topological Properties
Globularity: 0.0263225	Sterimol/B1: 2.36999	Sterimol/B2: 3.90415	Sterimol/B3: 5.3728
Sterimol/B4: 5.95575	Sterimol/L: 21.0938

Surface and Volume Properties
Accessible surface: 690.037	Positive charged surface: 353.42	Negative charged surface: 336.617	Volume: 344.5
Hydrophobic surface: 587.158	Hydrophilic surface: 102.879

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.