MMsINC Database Search


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MMsINC code: MMs03171642

Type: Neutral
Formula: C₁₃H₁₆O₆

SMILES:

O1C2OC(OC2C(O)C1C(O)CO)c1ccccc1

InChI:

InChI=1/C13H16O6/c14-6-8(15)10-9(16)11-13(17-10)19-12(18-11)7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3396 kcal/mol

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

Topological Properties
Globularity: 0.0919231	Sterimol/B1: 3.05113	Sterimol/B2: 3.45996	Sterimol/B3: 4.51371
Sterimol/B4: 4.78839	Sterimol/L: 14.6188

Surface and Volume Properties
Accessible surface: 470.416	Positive charged surface: 315.832	Negative charged surface: 154.584	Volume: 238.75
Hydrophobic surface: 326.442	Hydrophilic surface: 143.974

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.