MMsINC Database Search


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MMsINC code: MMs02416519

Type: Neutral
Formula: C₁₆H₁₈O₆

SMILES:

O(C)c1cc(ccc1O)C(O)C(O)c1cc(OC)c(O)cc1

InChI:

InChI=1/C16H18O6/c1-21-13-7-9(3-5-11(13)17)15(19)16(20)10-4-6-12(18)14(8-10)22-2/h3-8,15-20H,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.193 kcal/mol

Physical Properties
Molecular Weight: 306.314 g/mol	logS: -2.09812	SlogP: 2.073	Reactive groups: 0

Topological Properties
Globularity: 0.0338648	Sterimol/B1: 2.3426	Sterimol/B2: 3.04986	Sterimol/B3: 3.38263
Sterimol/B4: 7.2136	Sterimol/L: 15.471

Surface and Volume Properties
Accessible surface: 543.618	Positive charged surface: 380.918	Negative charged surface: 162.7	Volume: 282.25
Hydrophobic surface: 370.076	Hydrophilic surface: 173.542

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.