MMsINC Database Search


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MMsINC code: MMs02022988

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

o1c(ccc1C(OCC)=O)C1=COc2c(ccc(O)c2)C1=O

InChI:

InChI=1/C16H12O6/c1-2-20-16(19)13-6-5-12(22-13)11-8-21-14-7-9(17)3-4-10(14)15(11)18/h3-8,17H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5664 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -4.51076	SlogP: 2.7781	Reactive groups: 1

Topological Properties
Globularity: 0.0352911	Sterimol/B1: 2.06023	Sterimol/B2: 2.46751	Sterimol/B3: 3.66486
Sterimol/B4: 7.5333	Sterimol/L: 16.7356

Surface and Volume Properties
Accessible surface: 539.737	Positive charged surface: 312.809	Negative charged surface: 226.928	Volume: 264.375
Hydrophobic surface: 375.856	Hydrophilic surface: 163.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.