MMsINC Database Search


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MMsINC code: MMs00144505

Type: Neutral
Formula: C₂₂H₁₇ClO₆

SMILES:

Clc1cc(OC(=O)c2cc(OC)ccc2)ccc1OC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C22H17ClO6/c1-26-16-7-3-5-14(11-16)21(24)28-18-9-10-20(19(23)13-18)29-22(25)15-6-4-8-17(12-15)27-2/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.25 kcal/mol

Physical Properties
Molecular Weight: 412.825 g/mol	logS: -6.44805	SlogP: 4.7956	Reactive groups: 0

Topological Properties
Globularity: 0.017661	Sterimol/B1: 3.2455	Sterimol/B2: 3.83793	Sterimol/B3: 4.4622
Sterimol/B4: 5.37101	Sterimol/L: 23.4966

Surface and Volume Properties
Accessible surface: 704.732	Positive charged surface: 407.391	Negative charged surface: 297.34	Volume: 367.5
Hydrophobic surface: 626.292	Hydrophilic surface: 78.44

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.