MMsINC Database Search


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MMsINC code: MMs02361134

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O(CC)c1cc(ccc1O)C(O)C(O)c1cc(OCC)c(O)cc1

InChI:

InChI=1/C18H22O6/c1-3-23-15-9-11(5-7-13(15)19)17(21)18(22)12-6-8-14(20)16(10-12)24-4-2/h5-10,17-22H,3-4H2,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.725 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -2.75254	SlogP: 2.8532	Reactive groups: 0

Topological Properties
Globularity: 0.0300214	Sterimol/B1: 2.44551	Sterimol/B2: 3.18363	Sterimol/B3: 3.24743
Sterimol/B4: 8.3802	Sterimol/L: 15.4705

Surface and Volume Properties
Accessible surface: 609.974	Positive charged surface: 407.987	Negative charged surface: 201.987	Volume: 317.875
Hydrophobic surface: 397.038	Hydrophilic surface: 212.936

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.