MMsINC Database Search


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MMsINC code: MMs02390219

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)=88.6324 kcal/mol

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

Topological Properties
Globularity: 0.0966829	Sterimol/B1: 3.33581	Sterimol/B2: 3.78247	Sterimol/B3: 3.8443
Sterimol/B4: 4.3654	Sterimol/L: 14.4432

Surface and Volume Properties
Accessible surface: 461.266	Positive charged surface: 303.082	Negative charged surface: 158.184	Volume: 233.625
Hydrophobic surface: 302.787	Hydrophilic surface: 158.479

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.