MMsINC Database Search


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MMsINC code: MMs03420491

Type: Neutral
Formula: C₁₂H₁₆O₅

SMILES:

O(C)c1cc(ccc1OC)C(O)C(OCC)=O

InChI:

InChI=1/C12H16O5/c1-4-17-12(14)11(13)8-5-6-9(15-2)10(7-8)16-3/h5-7,11,13H,4H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6912 kcal/mol

Physical Properties
Molecular Weight: 240.255 g/mol	logS: -1.99204	SlogP: 1.3958	Reactive groups: 0

Topological Properties
Globularity: 0.228251	Sterimol/B1: 2.19246	Sterimol/B2: 4.83853	Sterimol/B3: 5.12595
Sterimol/B4: 6.01481	Sterimol/L: 13.0999

Surface and Volume Properties
Accessible surface: 472.65	Positive charged surface: 356.441	Negative charged surface: 116.209	Volume: 228.625
Hydrophobic surface: 359.427	Hydrophilic surface: 113.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.