MMsINC Database Search


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MMsINC code: MMs02255991

Type: Neutral
Formula: C₁₂H₁₄O₆

SMILES:

O(C(OCC)=O)c1ccc(OC(OCC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0835 kcal/mol

Physical Properties
Molecular Weight: 254.238 g/mol	logS: -2.88526	SlogP: 2.7572	Reactive groups: 0

Topological Properties
Globularity: 0.0465745	Sterimol/B1: 2.4544	Sterimol/B2: 3.5748	Sterimol/B3: 3.82771
Sterimol/B4: 4.56963	Sterimol/L: 17.564

Surface and Volume Properties
Accessible surface: 517.785	Positive charged surface: 333.896	Negative charged surface: 183.889	Volume: 235.125
Hydrophobic surface: 361.623	Hydrophilic surface: 156.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.