MMsINC Database Search


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MMsINC code: MMs01377610

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C18H19ClN2O4/c1-2-3-10-24-15-7-4-13(5-8-15)18(23)25-12-17(22)21-16-9-6-14(19)11-20-16/h4-9,11H,2-3,10,12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0365 kcal/mol

Physical Properties
Molecular Weight: 362.813 g/mol	logS: -4.64503	SlogP: 3.7094	Reactive groups: 0

Topological Properties
Globularity: 0.00582084	Sterimol/B1: 2.41228	Sterimol/B2: 2.41763	Sterimol/B3: 4.09702
Sterimol/B4: 7.63997	Sterimol/L: 21.2603

Surface and Volume Properties
Accessible surface: 665.978	Positive charged surface: 408.374	Negative charged surface: 257.604	Volume: 336.5
Hydrophobic surface: 534.191	Hydrophilic surface: 131.787

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.