MMsINC Database Search


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MMsINC code: MMs01424794

Type: Neutral
Formula: C₂₂H₂₂ClNO₅

SMILES:

Clc1ccc(OCCOC(=O)c2cc3c(cc2)C(=O)N(CCC(C)C)C3=O)cc1

InChI:

InChI=1/C22H22ClNO5/c1-14(2)9-10-24-20(25)18-8-3-15(13-19(18)21(24)26)22(27)29-12-11-28-17-6-4-16(23)5-7-17/h3-8,13-14H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.676 kcal/mol

Physical Properties
Molecular Weight: 415.873 g/mol	logS: -6.45489	SlogP: 4.2179	Reactive groups: 0

Topological Properties
Globularity: 0.0277962	Sterimol/B1: 2.19031	Sterimol/B2: 4.22392	Sterimol/B3: 5.13834
Sterimol/B4: 5.17869	Sterimol/L: 23.3616

Surface and Volume Properties
Accessible surface: 715.043	Positive charged surface: 411.112	Negative charged surface: 303.931	Volume: 382.625
Hydrophobic surface: 557.512	Hydrophilic surface: 157.531

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.