MMsINC Database Search


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MMsINC code: MMs02313500

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O(C)c1c(O)c(ccc1OC)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H16O5/c1-19-11-6-4-10(5-7-11)14(17)12-8-9-13(20-2)16(21-3)15(12)18/h4-9,18H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.275 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -3.24688	SlogP: 2.649	Reactive groups: 0

Topological Properties
Globularity: 0.14427	Sterimol/B1: 2.74624	Sterimol/B2: 2.94537	Sterimol/B3: 5.59044
Sterimol/B4: 6.7355	Sterimol/L: 15.242

Surface and Volume Properties
Accessible surface: 530.543	Positive charged surface: 386.925	Negative charged surface: 143.618	Volume: 273
Hydrophobic surface: 439.792	Hydrophilic surface: 90.751

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.