MMsINC Database Search


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MMsINC code: MMs01601328

Type: Neutral
Formula: C₂₂H₁₈ClNO₅

SMILES:

Clc1cc(C(OCC(=O)Nc2ccccc2Oc2ccccc2)=O)c(OC)cc1

InChI:

InChI=1/C22H18ClNO5/c1-27-19-12-11-15(23)13-17(19)22(26)28-14-21(25)24-18-9-5-6-10-20(18)29-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.949 kcal/mol

Physical Properties
Molecular Weight: 411.841 g/mol	logS: -6.33042	SlogP: 4.9364	Reactive groups: 0

Topological Properties
Globularity: 0.0238185	Sterimol/B1: 2.52425	Sterimol/B2: 3.07516	Sterimol/B3: 4.25166
Sterimol/B4: 8.6383	Sterimol/L: 20.054

Surface and Volume Properties
Accessible surface: 698.48	Positive charged surface: 404.77	Negative charged surface: 293.71	Volume: 370.5
Hydrophobic surface: 618.881	Hydrophilic surface: 79.599

Pharmacophoric Properties
Hydrogen bond donors: 1	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.