MMsINC Database Search


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MMsINC code: MMs02699193

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O(CC(=O)c1ccc(OC)cc1O)c1ccc(OC)cc1

InChI:

InChI=1/C16H16O5/c1-19-11-3-5-12(6-4-11)21-10-16(18)14-8-7-13(20-2)9-15(14)17/h3-9,17H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9669 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -3.27332	SlogP: 2.6711	Reactive groups: 0

Topological Properties
Globularity: 0.00766486	Sterimol/B1: 2.30173	Sterimol/B2: 2.38142	Sterimol/B3: 2.45396
Sterimol/B4: 6.89844	Sterimol/L: 17.3819

Surface and Volume Properties
Accessible surface: 543.231	Positive charged surface: 371.961	Negative charged surface: 171.269	Volume: 270.75
Hydrophobic surface: 440.904	Hydrophilic surface: 102.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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.