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MMsINC code: MMs01226461

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O(CC(=O)C)c1ccccc1OCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7907 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -1.82019	SlogP: 1.1178	Reactive groups: 1

Topological Properties
Globularity: 0.0177172	Sterimol/B1: 2.37483	Sterimol/B2: 2.51291	Sterimol/B3: 3.39444
Sterimol/B4: 7.03172	Sterimol/L: 13.2724

Surface and Volume Properties
Accessible surface: 445.827	Positive charged surface: 267.87	Negative charged surface: 177.957	Volume: 205.5
Hydrophobic surface: 290.635	Hydrophilic surface: 155.192

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

MMs01226462
ENAMINE-ZINC00188996