MMsINC Database Search


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MMsINC code: MMs00571853

Type: Neutral
Formula: C₂₂H₂₄ClNO₅

SMILES:

Clc1ccccc1COCCn1c2c(cc(O)cc2)c(C(OCCOC)=O)c1C

InChI:

InChI=1/C22H24ClNO5/c1-15-21(22(26)29-12-11-27-2)18-13-17(25)7-8-20(18)24(15)9-10-28-14-16-5-3-4-6-19(16)23/h3-8,13,25H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9187 kcal/mol

Physical Properties
Molecular Weight: 417.889 g/mol	logS: -4.68943	SlogP: 4.86152	Reactive groups: 0

Topological Properties
Globularity: 0.0836027	Sterimol/B1: 2.14282	Sterimol/B2: 5.7401	Sterimol/B3: 6.89119
Sterimol/B4: 7.89007	Sterimol/L: 19.0254

Surface and Volume Properties
Accessible surface: 739.863	Positive charged surface: 457.732	Negative charged surface: 276.595	Volume: 391
Hydrophobic surface: 640.426	Hydrophilic surface: 99.437

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.