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MMsINC code: MMs02176833

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

OC(=O)C(C(CC(O)=O)c1ccccc1)(C)C

InChI:

InChI=1/C13H16O4/c1-13(2,12(16)17)10(8-11(14)15)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5097 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -1.45353	SlogP: 2.3557	Reactive groups: 0

Topological Properties
Globularity: 0.26242	Sterimol/B1: 2.16724	Sterimol/B2: 3.77236	Sterimol/B3: 3.97847
Sterimol/B4: 6.49422	Sterimol/L: 11.8775

Surface and Volume Properties
Accessible surface: 421.446	Positive charged surface: 252.712	Negative charged surface: 168.734	Volume: 223.25
Hydrophobic surface: 251.415	Hydrophilic surface: 170.031

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

MMs02176834
MDPI-ZINC03843407