MMsINC Database Search


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MMsINC code: MMs01334250

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₅

SMILES:

Clc1cc(Cl)cnc1NC(=O)COC(=O)CCOc1ccc(OCC)cc1

InChI:

InChI=1/C18H18Cl2N2O5/c1-2-25-13-3-5-14(6-4-13)26-8-7-17(24)27-11-16(23)22-18-15(20)9-12(19)10-21-18/h3-6,9-10H,2,7-8,11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8674 kcal/mol

Physical Properties
Molecular Weight: 413.257 g/mol	logS: -4.62107	SlogP: 3.7379	Reactive groups: 1

Topological Properties
Globularity: 0.0043617	Sterimol/B1: 2.37465	Sterimol/B2: 2.37982	Sterimol/B3: 3.76666
Sterimol/B4: 6.24075	Sterimol/L: 24.626

Surface and Volume Properties
Accessible surface: 710.881	Positive charged surface: 403.073	Negative charged surface: 307.808	Volume: 356.875
Hydrophobic surface: 575.843	Hydrophilic surface: 135.038

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.