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MMsINC code: MMs02177348

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

OC(=O)c1ccccc1C(CC)C(O)=O

InChI:

InChI=1/C11H12O4/c1-2-7(10(12)13)8-5-3-4-6-9(8)11(14)15/h3-7H,2H2,1H3,(H,12,13)(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1328 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.10214	SlogP: 1.963	Reactive groups: 0

Topological Properties
Globularity: 0.188122	Sterimol/B1: 2.41956	Sterimol/B2: 4.6546	Sterimol/B3: 5.05341
Sterimol/B4: 5.18166	Sterimol/L: 10.8841

Surface and Volume Properties
Accessible surface: 395.734	Positive charged surface: 240.465	Negative charged surface: 155.269	Volume: 193.375
Hydrophobic surface: 216.325	Hydrophilic surface: 179.409

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02177349
MDPI-ZINC03844124