MMsINC Database Search


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MMsINC code: MMs02513978

Type: Neutral
Formula: C₁₄H₁₆O₆

SMILES:

O1C(OC(C(OC)=O)C1C(OC)=O)(C)c1ccccc1

InChI:

InChI=1/C14H16O6/c1-14(9-7-5-4-6-8-9)19-10(12(15)17-2)11(20-14)13(16)18-3/h4-8,10-11H,1-3H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.342 kcal/mol

Physical Properties
Molecular Weight: 280.276 g/mol	logS: -2.99207	SlogP: 1.3008	Reactive groups: 0

Topological Properties
Globularity: 0.125288	Sterimol/B1: 2.12174	Sterimol/B2: 3.3839	Sterimol/B3: 5.55667
Sterimol/B4: 6.07399	Sterimol/L: 14.0908

Surface and Volume Properties
Accessible surface: 512.558	Positive charged surface: 352.691	Negative charged surface: 159.867	Volume: 257.5
Hydrophobic surface: 415.243	Hydrophilic surface: 97.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.