MMsINC Database Search


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MMsINC code: MMs02286280

Type: Neutral
Formula: C₁₈H₂₀O₆

SMILES:

O1c2c(cc(cc2O)CCCO)C(CO)C1c1cc(O)c(O)cc1

InChI:

InChI=1/C18H20O6/c19-5-1-2-10-6-12-13(9-20)17(24-18(12)16(23)7-10)11-3-4-14(21)15(22)8-11/h3-4,6-8,13,17,19-23H,1-2,5,9H2/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0633 kcal/mol

Physical Properties
Molecular Weight: 332.352 g/mol	logS: -2.00746	SlogP: 2.03337	Reactive groups: 0

Topological Properties
Globularity: 0.108486	Sterimol/B1: 3.42154	Sterimol/B2: 3.71754	Sterimol/B3: 5.04582
Sterimol/B4: 6.81385	Sterimol/L: 17.3384

Surface and Volume Properties
Accessible surface: 582.94	Positive charged surface: 405.471	Negative charged surface: 177.47	Volume: 304.375
Hydrophobic surface: 321.758	Hydrophilic surface: 261.182

Pharmacophoric Properties
Hydrogen bond donors: 5	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.