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MMsINC code: MMs02521104

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(CC(O)=O)c1ccccc1CC(=O)C

InChI:

InChI=1/C11H12O4/c1-8(12)6-9-4-2-3-5-10(9)15-7-11(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)=45.1343 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.80484	SlogP: 1.28147	Reactive groups: 1

Topological Properties
Globularity: 0.077029	Sterimol/B1: 2.13093	Sterimol/B2: 2.91659	Sterimol/B3: 3.26386
Sterimol/B4: 8.41839	Sterimol/L: 11.3117

Surface and Volume Properties
Accessible surface: 417.31	Positive charged surface: 253.916	Negative charged surface: 163.395	Volume: 196.375
Hydrophobic surface: 286.698	Hydrophilic surface: 130.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02521105
NIH-ZINC00283831