MMsINC Database Search


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MMsINC code: MMs02222830

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C)c1cc(O)c(cc1O)C\C=C\c1ccccc1

InChI:

InChI=1/C16H16O3/c1-19-16-11-14(17)13(10-15(16)18)9-5-8-12-6-3-2-4-7-12/h2-8,10-11,17-18H,9H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0588 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.64701	SlogP: 3.36227	Reactive groups: 0

Topological Properties
Globularity: 0.0935723	Sterimol/B1: 2.85109	Sterimol/B2: 3.07709	Sterimol/B3: 5.01695
Sterimol/B4: 5.41808	Sterimol/L: 15.7291

Surface and Volume Properties
Accessible surface: 514.911	Positive charged surface: 332.271	Negative charged surface: 182.64	Volume: 255.75
Hydrophobic surface: 410.211	Hydrophilic surface: 104.7

Pharmacophoric Properties
Hydrogen bond donors: 2	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.