MMsINC Database Search


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MMsINC code: MMs01331040

Type: Neutral
Formula: C₂₃H₁₇ClO₅

SMILES:

Clc1ccc(cc1)C(=O)c1ccccc1C(OCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C23H17ClO5/c1-28-22(26)17-8-6-15(7-9-17)14-29-23(27)20-5-3-2-4-19(20)21(25)16-10-12-18(24)13-11-16/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.384 kcal/mol

Physical Properties
Molecular Weight: 408.837 g/mol	logS: -6.72334	SlogP: 4.981	Reactive groups: 0

Topological Properties
Globularity: 0.0793404	Sterimol/B1: 2.82857	Sterimol/B2: 5.35793	Sterimol/B3: 6.38467
Sterimol/B4: 6.48902	Sterimol/L: 17.599

Surface and Volume Properties
Accessible surface: 683.655	Positive charged surface: 370.84	Negative charged surface: 312.815	Volume: 371.375
Hydrophobic surface: 591.29	Hydrophilic surface: 92.365

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.