MMsINC Database Search


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MMsINC code: MMs03537939

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

Oc1cc(O)ccc1C(O)CCc1cc(O)c(O)cc1

InChI:

InChI=1/C15H16O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h2-4,6-8,12,16-20H,1,5H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4483 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -1.73924	SlogP: 2.27067	Reactive groups: 0

Topological Properties
Globularity: 0.108584	Sterimol/B1: 2.46413	Sterimol/B2: 3.78888	Sterimol/B3: 3.89231
Sterimol/B4: 5.52438	Sterimol/L: 15.606

Surface and Volume Properties
Accessible surface: 509.616	Positive charged surface: 314.77	Negative charged surface: 194.847	Volume: 255.875
Hydrophobic surface: 282.653	Hydrophilic surface: 226.963

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.