MMsINC Database Search


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MMsINC code: MMs02181151

Type: Neutral
Formula: C₁₂H₁₄O₆

SMILES:

O(C)c1ccc(OC)c(C(OC)=O)c1C(OC)=O

InChI:

InChI=1/C12H14O6/c1-15-7-5-6-8(16-2)10(12(14)18-4)9(7)11(13)17-3/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7729 kcal/mol

Physical Properties
Molecular Weight: 254.238 g/mol	logS: -2.2491	SlogP: 1.277	Reactive groups: 0

Topological Properties
Globularity: 0.0848678	Sterimol/B1: 2.55807	Sterimol/B2: 2.79011	Sterimol/B3: 3.66217
Sterimol/B4: 9.28138	Sterimol/L: 10.1724

Surface and Volume Properties
Accessible surface: 485.073	Positive charged surface: 385.553	Negative charged surface: 99.5196	Volume: 231.25
Hydrophobic surface: 410.275	Hydrophilic surface: 74.798

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