MMsINC Database Search


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MMsINC code: MMs01484514

Type: Neutral
Formula: C₂₁H₁₅ClO₆

SMILES:

Clc1ccc(cc1)C(=O)c1ccccc1C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C21H15ClO6/c1-26-21(25)18-11-10-15(28-18)12-27-20(24)17-5-3-2-4-16(17)19(23)13-6-8-14(22)9-7-13/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0777 kcal/mol

Physical Properties
Molecular Weight: 398.798 g/mol	logS: -6.62783	SlogP: 4.574	Reactive groups: 0

Topological Properties
Globularity: 0.131894	Sterimol/B1: 2.21657	Sterimol/B2: 5.76133	Sterimol/B3: 6.28783
Sterimol/B4: 7.32695	Sterimol/L: 15.6441

Surface and Volume Properties
Accessible surface: 669.23	Positive charged surface: 350.574	Negative charged surface: 318.657	Volume: 349.125
Hydrophobic surface: 556.2	Hydrophilic surface: 113.03

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.