MMsINC Database Search


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MMsINC code: MMs02390218

Type: Neutral
Formula: C₁₃H₁₆O₆

SMILES:

O1C2C(OC(OC2)c2ccccc2)C(O)C(O)C1O

InChI:

InChI=1/C13H16O6/c14-9-10(15)12(16)18-8-6-17-13(19-11(8)9)7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10-,11+,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4628 kcal/mol

Physical Properties
Molecular Weight: 268.265 g/mol	logS: -1.23788	SlogP: -0.3649	Reactive groups: 0

Topological Properties
Globularity: 0.107654	Sterimol/B1: 3.2999	Sterimol/B2: 3.36834	Sterimol/B3: 3.77645
Sterimol/B4: 5.667	Sterimol/L: 12.9891

Surface and Volume Properties
Accessible surface: 463.182	Positive charged surface: 317.883	Negative charged surface: 145.299	Volume: 236.125
Hydrophobic surface: 318.532	Hydrophilic surface: 144.65

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.