MMsINC Database Search


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MMsINC code: MMs02369152

Type: Neutral
Formula: C₁₆H₂₀O₈

SMILES:

Oc1c(C(OCC)=O)c(cc(O)c1C(OCC)=O)CC(OCC)=O

InChI:

InChI=1/C16H20O8/c1-4-22-11(18)8-9-7-10(17)13(16(21)24-6-3)14(19)12(9)15(20)23-5-2/h7,17,19H,4-6,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9921 kcal/mol

Physical Properties
Molecular Weight: 340.328 g/mol	logS: -2.84927	SlogP: 1.55677	Reactive groups: 1

Topological Properties
Globularity: 0.0566888	Sterimol/B1: 2.93685	Sterimol/B2: 3.53037	Sterimol/B3: 4.02537
Sterimol/B4: 7.48528	Sterimol/L: 17.9456

Surface and Volume Properties
Accessible surface: 612.58	Positive charged surface: 414.788	Negative charged surface: 197.792	Volume: 309.5
Hydrophobic surface: 373.247	Hydrophilic surface: 239.333

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.