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MMsINC code: MMs01224406

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O(CC(O)=O)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C11H12O5/c1-7(12)8-3-4-9(10(5-8)15-2)16-6-11(13)14/h3-5H,6H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4573 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -1.79375	SlogP: 1.3612	Reactive groups: 0

Topological Properties
Globularity: 0.0187815	Sterimol/B1: 2.0151	Sterimol/B2: 2.37501	Sterimol/B3: 2.3762
Sterimol/B4: 7.85149	Sterimol/L: 14.1363

Surface and Volume Properties
Accessible surface: 439.53	Positive charged surface: 282.594	Negative charged surface: 156.936	Volume: 205.625
Hydrophobic surface: 278.417	Hydrophilic surface: 161.113

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01224407
ENAMINE-ZINC00116191