MMsINC Database Search


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MMsINC code: MMs00867836

Type: Neutral
Formula: C₂₃H₁₅ClO₅

SMILES:

Clc1ccccc1C1=COc2c(ccc(OC(=O)c3ccccc3OC)c2)C1=O

InChI:

InChI=1/C23H15ClO5/c1-27-20-9-5-3-7-17(20)23(26)29-14-10-11-16-21(12-14)28-13-18(22(16)25)15-6-2-4-8-19(15)24/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.86 kcal/mol

Physical Properties
Molecular Weight: 406.821 g/mol	logS: -7.15801	SlogP: 5.184	Reactive groups: 1

Topological Properties
Globularity: 0.0451436	Sterimol/B1: 2.39375	Sterimol/B2: 3.90528	Sterimol/B3: 3.91336
Sterimol/B4: 7.28071	Sterimol/L: 20.4061

Surface and Volume Properties
Accessible surface: 656.477	Positive charged surface: 355.837	Negative charged surface: 300.64	Volume: 363.25
Hydrophobic surface: 599.645	Hydrophilic surface: 56.832

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.