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MMsINC code: MMs02857234

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(C(C(O)=O)(C)c1ccccc1)C(=O)C

InChI:

InChI=1/C11H12O4/c1-8(12)15-11(2,10(13)14)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6122 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.09702	SlogP: 1.861	Reactive groups: 0

Topological Properties
Globularity: 0.189469	Sterimol/B1: 2.69512	Sterimol/B2: 3.06078	Sterimol/B3: 5.26814
Sterimol/B4: 5.27343	Sterimol/L: 12.1656

Surface and Volume Properties
Accessible surface: 402.06	Positive charged surface: 226.267	Negative charged surface: 175.793	Volume: 195.375
Hydrophobic surface: 288.861	Hydrophilic surface: 113.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02857235
PUBCHEM-ZINC02023329