MMsINC Database Search


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MMsINC code: MMs01549089

Type: Neutral
Formula: C₂₀H₂₂ClNO₅

SMILES:

Clc1cc(C(OCC(=O)N(Cc2ccc(OCC)cc2)C)=O)c(OC)cc1

InChI:

InChI=1/C20H22ClNO5/c1-4-26-16-8-5-14(6-9-16)12-22(2)19(23)13-27-20(24)17-11-15(21)7-10-18(17)25-3/h5-11H,4,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5782 kcal/mol

Physical Properties
Molecular Weight: 391.851 g/mol	logS: -4.76335	SlogP: 3.8291	Reactive groups: 0

Topological Properties
Globularity: 0.084377	Sterimol/B1: 2.49916	Sterimol/B2: 3.30202	Sterimol/B3: 6.64401
Sterimol/B4: 8.12402	Sterimol/L: 19.2869

Surface and Volume Properties
Accessible surface: 692.521	Positive charged surface: 449.964	Negative charged surface: 242.558	Volume: 366.25
Hydrophobic surface: 589.53	Hydrophilic surface: 102.991

Pharmacophoric Properties
Hydrogen bond donors: 0	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.