MMsINC Database Search


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MMsINC code: MMs01744383

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

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

InChI:

InChI=1/C18H22O6/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/h4-10,17-20H,11H2,1-3H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.301 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -2.94922	SlogP: 2.2812	Reactive groups: 0

Topological Properties
Globularity: 0.288483	Sterimol/B1: 2.03157	Sterimol/B2: 3.72629	Sterimol/B3: 5.33061
Sterimol/B4: 8.78155	Sterimol/L: 12.4067

Surface and Volume Properties
Accessible surface: 589.631	Positive charged surface: 462.161	Negative charged surface: 127.47	Volume: 318.625
Hydrophobic surface: 495.674	Hydrophilic surface: 93.957

Pharmacophoric Properties
Hydrogen bond donors: 2	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.