MMsINC Database Search


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MMsINC code: MMs01443455

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₄

SMILES:

Clc1ccc(OCCCC(OCC(=O)Nc2ncc(Cl)cc2)=O)cc1C

InChI:

InChI=1/C18H18Cl2N2O4/c1-12-9-14(5-6-15(12)20)25-8-2-3-18(24)26-11-17(23)22-16-7-4-13(19)10-21-16/h4-7,9-10H,2-3,8,11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9609 kcal/mol

Physical Properties
Molecular Weight: 397.258 g/mol	logS: -4.60572	SlogP: 4.03772	Reactive groups: 1

Topological Properties
Globularity: 0.00481977	Sterimol/B1: 2.28874	Sterimol/B2: 2.52667	Sterimol/B3: 2.78264
Sterimol/B4: 5.47538	Sterimol/L: 23.8853

Surface and Volume Properties
Accessible surface: 689.844	Positive charged surface: 382.796	Negative charged surface: 307.048	Volume: 346.5
Hydrophobic surface: 578.772	Hydrophilic surface: 111.072

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.