MMsINC Database Search


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MMsINC code: MMs00859722

Type: Neutral
Formula: C₂₃H₁₅ClO₆

SMILES:

Clc1ccccc1C(Oc1cc2OC=C(Oc3ccc(OC)cc3)C(=O)c2cc1)=O

InChI:

InChI=1/C23H15ClO6/c1-27-14-6-8-15(9-7-14)29-21-13-28-20-12-16(10-11-18(20)22(21)25)30-23(26)17-4-2-3-5-19(17)24/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.881 kcal/mol

Physical Properties
Molecular Weight: 422.82 g/mol	logS: -7.19926	SlogP: 5.0633	Reactive groups: 1

Topological Properties
Globularity: 0.0374866	Sterimol/B1: 2.2762	Sterimol/B2: 3.26871	Sterimol/B3: 5.19744
Sterimol/B4: 7.32854	Sterimol/L: 21.6187

Surface and Volume Properties
Accessible surface: 680.572	Positive charged surface: 363.619	Negative charged surface: 316.953	Volume: 369
Hydrophobic surface: 606.067	Hydrophilic surface: 74.505

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.