MMsINC Database Search


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MMsINC code: MMs01733518

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

O1CCCOc2c1cc(cc2)CC(=O)c1ccc(O)c(O)c1O

InChI:

InChI=1/C17H16O6/c18-12-4-3-11(16(20)17(12)21)13(19)8-10-2-5-14-15(9-10)23-7-1-6-22-14/h2-5,9,18,20-21H,1,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.724 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -2.88468	SlogP: 2.39007	Reactive groups: 0

Topological Properties
Globularity: 0.0685908	Sterimol/B1: 2.33997	Sterimol/B2: 3.27808	Sterimol/B3: 4.54367
Sterimol/B4: 5.44984	Sterimol/L: 17.1715

Surface and Volume Properties
Accessible surface: 541.451	Positive charged surface: 375.208	Negative charged surface: 166.243	Volume: 283
Hydrophobic surface: 363.563	Hydrophilic surface: 177.888

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.