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MMsINC code: MMs03495979

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O(C(=O)c1ccccc1C(O)=O)C(CO)C

InChI:

InChI=1/C11H12O5/c1-7(6-12)16-11(15)9-5-3-2-4-8(9)10(13)14/h2-5,7,12H,6H2,1H3,(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2217 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -1.86068	SlogP: 0.9224	Reactive groups: 0

Topological Properties
Globularity: 0.0570442	Sterimol/B1: 2.62293	Sterimol/B2: 3.69147	Sterimol/B3: 3.72872
Sterimol/B4: 6.1598	Sterimol/L: 12.2516

Surface and Volume Properties
Accessible surface: 424.905	Positive charged surface: 274.518	Negative charged surface: 150.387	Volume: 203.25
Hydrophobic surface: 255.127	Hydrophilic surface: 169.778

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03495980
PUBCHEM-ZINC06020799