MMsINC Database Search


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MMsINC code: MMs02659951

Type: Neutral
Formula: C₁₇H₂₀O₆

SMILES:

Oc1c(cc(cc1CO)Cc1cc(CO)c(O)c(c1)CO)CO

InChI:

InChI=1/C17H20O6/c18-6-12-2-10(3-13(7-19)16(12)22)1-11-4-14(8-20)17(23)15(5-11)9-21/h2-5,18-23H,1,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2142 kcal/mol

Physical Properties
Molecular Weight: 320.341 g/mol	logS: -1.86144	SlogP: 1.72337	Reactive groups: 0

Topological Properties
Globularity: 0.110729	Sterimol/B1: 3.35606	Sterimol/B2: 4.20034	Sterimol/B3: 4.57442
Sterimol/B4: 6.97218	Sterimol/L: 13.1213

Surface and Volume Properties
Accessible surface: 573.381	Positive charged surface: 427.849	Negative charged surface: 145.533	Volume: 299.625
Hydrophobic surface: 273.12	Hydrophilic surface: 300.261

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.