MMsINC Database Search


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MMsINC code: MMs01381210

Type: Neutral
Formula: C₂₃H₁₉ClO₅

SMILES:

Clc1ccccc1COc1ccc(cc1OC)C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C23H19ClO5/c1-27-22-13-17(23(26)29-15-20(25)16-7-3-2-4-8-16)11-12-21(22)28-14-18-9-5-6-10-19(18)24/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.142 kcal/mol

Physical Properties
Molecular Weight: 410.853 g/mol	logS: -6.46881	SlogP: 5.2337	Reactive groups: 0

Topological Properties
Globularity: 0.00312277	Sterimol/B1: 2.23149	Sterimol/B2: 2.37551	Sterimol/B3: 2.37687
Sterimol/B4: 10.0238	Sterimol/L: 22.6701

Surface and Volume Properties
Accessible surface: 713.052	Positive charged surface: 392.369	Negative charged surface: 320.683	Volume: 379.625
Hydrophobic surface: 629.043	Hydrophilic surface: 84.009

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.