MMsINC Database Search


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MMsINC code: MMs02456277

Type: Neutral
Formula: C₁₃H₁₈O₆

SMILES:

O1C(COCc2ccccc2)C(O)C(O)C(O)C1O

InChI:

InChI=1/C13H18O6/c14-10-9(19-13(17)12(16)11(10)15)7-18-6-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10+,11+,12+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6321 kcal/mol

Physical Properties
Molecular Weight: 270.281 g/mol	logS: -0.86313	SlogP: -0.7305	Reactive groups: 0

Topological Properties
Globularity: 0.0822796	Sterimol/B1: 3.0339	Sterimol/B2: 3.85361	Sterimol/B3: 3.90867
Sterimol/B4: 4.56073	Sterimol/L: 15.228

Surface and Volume Properties
Accessible surface: 510.661	Positive charged surface: 357.144	Negative charged surface: 153.517	Volume: 247.625
Hydrophobic surface: 328.596	Hydrophilic surface: 182.065

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.