MMsINC Database Search


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MMsINC code: MMs00019393

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)COC

InChI:

InChI=1/C11H10O4/c1-14-6-7-4-11(13)15-10-5-8(12)2-3-9(7)10/h2-5,12H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.533 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.56128	SlogP: 1.341	Reactive groups: 0

Topological Properties
Globularity: 0.0185567	Sterimol/B1: 2.36597	Sterimol/B2: 2.42911	Sterimol/B3: 3.40968
Sterimol/B4: 6.44416	Sterimol/L: 13.0533

Surface and Volume Properties
Accessible surface: 399.587	Positive charged surface: 259.781	Negative charged surface: 139.805	Volume: 186.25
Hydrophobic surface: 276.371	Hydrophilic surface: 123.216

Pharmacophoric Properties
Hydrogen bond donors: 1	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.