MMsINC Database Search


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MMsINC code: MMs00733317

Type: Neutral
Formula: C₁₉H₂₂ClNO₄

SMILES:

Clc1cc(NC(=O)c2ccc(OCCCC)cc2)c(OC)cc1OC

InChI:

InChI=1/C19H22ClNO4/c1-4-5-10-25-14-8-6-13(7-9-14)19(22)21-16-11-15(20)17(23-2)12-18(16)24-3/h6-9,11-12H,4-5,10H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.064 kcal/mol

Physical Properties
Molecular Weight: 363.841 g/mol	logS: -5.2845	SlogP: 4.7884	Reactive groups: 0

Topological Properties
Globularity: 0.0126424	Sterimol/B1: 2.75424	Sterimol/B2: 3.00392	Sterimol/B3: 4.1853
Sterimol/B4: 6.40686	Sterimol/L: 21.3348

Surface and Volume Properties
Accessible surface: 660.763	Positive charged surface: 441.97	Negative charged surface: 218.793	Volume: 343.5
Hydrophobic surface: 585.935	Hydrophilic surface: 74.828

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.