MMsINC Database Search


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MMsINC code: MMs01602667

Type: Neutral
Formula: C₁₆H₂₀O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C(\C(=O)C)/C(OCC)=O

InChI:

InChI=1/C16H20O6/c1-6-22-16(18)12(10(2)17)7-11-8-13(19-3)15(21-5)14(9-11)20-4/h7-9H,6H2,1-5H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.234 kcal/mol

Physical Properties
Molecular Weight: 308.33 g/mol	logS: -3.09908	SlogP: 2.2479	Reactive groups: 1

Topological Properties
Globularity: 0.0539774	Sterimol/B1: 3.30691	Sterimol/B2: 3.72061	Sterimol/B3: 5.20439
Sterimol/B4: 6.02371	Sterimol/L: 16.8004

Surface and Volume Properties
Accessible surface: 566.398	Positive charged surface: 443.384	Negative charged surface: 123.013	Volume: 297.125
Hydrophobic surface: 468.846	Hydrophilic surface: 97.552

Pharmacophoric Properties
Hydrogen bond donors: 0	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.