MMsINC Database Search


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MMsINC code: MMs02380571

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O1CC(Cc2cc(O)c(O)cc2)C(Cc2cc(O)c(O)cc2)C1=O

InChI:

InChI=1/C18H18O6/c19-14-3-1-10(7-16(14)21)5-12-9-24-18(23)13(12)6-11-2-4-15(20)17(22)8-11/h1-4,7-8,12-13,19-22H,5-6,9H2/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9267 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -2.1913	SlogP: 2.08334	Reactive groups: 0

Topological Properties
Globularity: 0.052164	Sterimol/B1: 2.34641	Sterimol/B2: 3.31612	Sterimol/B3: 4.42371
Sterimol/B4: 5.27666	Sterimol/L: 17.4018

Surface and Volume Properties
Accessible surface: 556.065	Positive charged surface: 344.431	Negative charged surface: 211.634	Volume: 298.75
Hydrophobic surface: 310.11	Hydrophilic surface: 245.955

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.