MMsINC Database Search


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MMsINC code: MMs01759534

Type: Neutral
Formula: C₂₂H₂₂ClNO₅

SMILES:

Clc1ccc(-n2c3c(cc(OCC(OCC)=O)cc3)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C22H22ClNO5/c1-4-27-20(25)13-29-17-10-11-19-18(12-17)21(22(26)28-5-2)14(3)24(19)16-8-6-15(23)7-9-16/h6-12H,4-5,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.915 kcal/mol

Physical Properties
Molecular Weight: 415.873 g/mol	logS: -5.93503	SlogP: 4.71092	Reactive groups: 1

Topological Properties
Globularity: 0.0400255	Sterimol/B1: 3.37088	Sterimol/B2: 4.07007	Sterimol/B3: 7.4545
Sterimol/B4: 8.9188	Sterimol/L: 18.4479

Surface and Volume Properties
Accessible surface: 732.093	Positive charged surface: 416.632	Negative charged surface: 309.233	Volume: 389
Hydrophobic surface: 597.214	Hydrophilic surface: 134.879

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.