MMsINC Database Search


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MMsINC code: MMs02501306

Type: Neutral
Formula: C₁₄H₂₀O₇

SMILES:

O1C(C(O)C(O)C1CO)c1c(cc(OC)cc1OC)CO

InChI:

InChI=1/C14H20O7/c1-19-8-3-7(5-15)11(9(4-8)20-2)14-13(18)12(17)10(6-16)21-14/h3-4,10,12-18H,5-6H2,1-2H3/t10-,12+,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.802 kcal/mol

Physical Properties
Molecular Weight: 300.307 g/mol	logS: -0.91408	SlogP: -0.288	Reactive groups: 0

Topological Properties
Globularity: 0.137802	Sterimol/B1: 3.31459	Sterimol/B2: 4.02729	Sterimol/B3: 4.32314
Sterimol/B4: 7.96255	Sterimol/L: 13.7192

Surface and Volume Properties
Accessible surface: 508.664	Positive charged surface: 415.87	Negative charged surface: 92.7943	Volume: 270.75
Hydrophobic surface: 320.863	Hydrophilic surface: 187.801

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.