MMsINC Database Search


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MMsINC code: MMs00768313

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O1C(=O)C(=Cc2cc(O)ccc2)C(OC1(C(C)(C)C)C)=O

InChI:

InChI=1/C16H18O5/c1-15(2,3)16(4)20-13(18)12(14(19)21-16)9-10-6-5-7-11(17)8-10/h5-9,17H,1-4H3/b12-9-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8447 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -3.79277	SlogP: 2.6379	Reactive groups: 0

Topological Properties
Globularity: 0.0823122	Sterimol/B1: 2.23314	Sterimol/B2: 3.9342	Sterimol/B3: 5.35936
Sterimol/B4: 5.38904	Sterimol/L: 15.2345

Surface and Volume Properties
Accessible surface: 504.246	Positive charged surface: 286.743	Negative charged surface: 217.503	Volume: 272.5
Hydrophobic surface: 314.695	Hydrophilic surface: 189.551

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.