MMsINC Database Search


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MMsINC code: MMs02408606

Type: Neutral
Formula: C₁₃H₁₆O₆

SMILES:

O1CC(O)C(O)C(OC(=O)c2ccccc2)C1OC

InChI:

InChI=1/C13H16O6/c1-17-13-11(10(15)9(14)7-18-13)19-12(16)8-5-3-2-4-6-8/h2-6,9-11,13-15H,7H2,1H3/t9-,10-,11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0328 kcal/mol

Physical Properties
Molecular Weight: 268.265 g/mol	logS: -1.67638	SlogP: -0.0635	Reactive groups: 0

Topological Properties
Globularity: 0.0924486	Sterimol/B1: 2.31499	Sterimol/B2: 2.63933	Sterimol/B3: 4.12776
Sterimol/B4: 7.27137	Sterimol/L: 14.3256

Surface and Volume Properties
Accessible surface: 489.851	Positive charged surface: 350.944	Negative charged surface: 138.907	Volume: 242.875
Hydrophobic surface: 374.972	Hydrophilic surface: 114.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.