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MMsINC code: MMs01525951

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅

SMILES:

Clc1ncccc1C(OCC(=O)NCCc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C18H19ClN2O5/c1-24-14-6-5-12(10-15(14)25-2)7-9-20-16(22)11-26-18(23)13-4-3-8-21-17(13)19/h3-6,8,10H,7,9,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.421 kcal/mol

Physical Properties
Molecular Weight: 378.812 g/mol	logS: -3.65672	SlogP: 2.26787	Reactive groups: 0

Topological Properties
Globularity: 0.0641971	Sterimol/B1: 2.26316	Sterimol/B2: 3.87062	Sterimol/B3: 4.46154
Sterimol/B4: 7.02681	Sterimol/L: 20.8289

Surface and Volume Properties
Accessible surface: 666.655	Positive charged surface: 453.334	Negative charged surface: 213.321	Volume: 341.125
Hydrophobic surface: 543.161	Hydrophilic surface: 123.494

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.