MMsINC Database Search


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MMsINC code: MMs02851798

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O(C)c1cc(ccc1OC)C(O)C(Oc1ccc(OC)cc1)CO

InChI:

InChI=1/C18H22O6/c1-21-13-5-7-14(8-6-13)24-17(11-19)18(20)12-4-9-15(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)=128.234 kcal/mol

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

Topological Properties
Globularity: 0.258349	Sterimol/B1: 2.53446	Sterimol/B2: 3.95437	Sterimol/B3: 5.55734
Sterimol/B4: 8.91699	Sterimol/L: 14.4693

Surface and Volume Properties
Accessible surface: 591.566	Positive charged surface: 448.013	Negative charged surface: 143.552	Volume: 319.25
Hydrophobic surface: 478.831	Hydrophilic surface: 112.735

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.