MMsINC Database Search


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MMsINC code: MMs00844522

Type: Neutral
Formula: C₁₂H₁₄O₆

SMILES:

Oc1cc(C(OCC)=O)c(O)cc1C(OCC)=O

InChI:

InChI=1/C12H14O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6,13-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1347 kcal/mol

Physical Properties
Molecular Weight: 254.238 g/mol	logS: -2.07886	SlogP: 1.4512	Reactive groups: 0

Topological Properties
Globularity: 0.0134243	Sterimol/B1: 2.42725	Sterimol/B2: 2.526	Sterimol/B3: 3.74206
Sterimol/B4: 5.16927	Sterimol/L: 17.1561

Surface and Volume Properties
Accessible surface: 494.292	Positive charged surface: 347.328	Negative charged surface: 146.964	Volume: 232.625
Hydrophobic surface: 295.629	Hydrophilic surface: 198.663

Pharmacophoric Properties
Hydrogen bond donors: 2	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.