MMsINC Database Search


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MMsINC code: MMs01731567

Type: Neutral
Formula: C₁₈H₂₀O₆

SMILES:

O(C(C(=O)c1cc(OC)c(OC)cc1)CO)c1ccccc1OC

InChI:

InChI=1/C18H20O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17,19H,11H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.344 kcal/mol

Physical Properties
Molecular Weight: 332.352 g/mol	logS: -3.48311	SlogP: 2.335	Reactive groups: 0

Topological Properties
Globularity: 0.0714774	Sterimol/B1: 2.5153	Sterimol/B2: 3.01886	Sterimol/B3: 5.80838
Sterimol/B4: 7.18334	Sterimol/L: 16.2312

Surface and Volume Properties
Accessible surface: 598.63	Positive charged surface: 441.349	Negative charged surface: 157.281	Volume: 314.75
Hydrophobic surface: 492.908	Hydrophilic surface: 105.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.