MMsINC Database Search


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MMsINC code: MMs01552774

Type: Neutral
Formula: C₁₆H₁₂ClNO₆

SMILES:

Clc1cc(C(OCC(=O)Nc2cc3OCOc3cc2)=O)c(O)cc1

InChI:

InChI=1/C16H12ClNO6/c17-9-1-3-12(19)11(5-9)16(21)22-7-15(20)18-10-2-4-13-14(6-10)24-8-23-13/h1-6,19H,7-8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4425 kcal/mol

Physical Properties
Molecular Weight: 349.726 g/mol	logS: -4.09048	SlogP: 2.5698	Reactive groups: 0

Topological Properties
Globularity: 0.013356	Sterimol/B1: 2.12985	Sterimol/B2: 3.45147	Sterimol/B3: 4.7071
Sterimol/B4: 5.04028	Sterimol/L: 18.8375

Surface and Volume Properties
Accessible surface: 577.503	Positive charged surface: 324.516	Negative charged surface: 252.987	Volume: 290.375
Hydrophobic surface: 400.061	Hydrophilic surface: 177.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.