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MMsINC code: MMs02180588

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(C)c1c(C(O)=O)c(C)c(OC)c(C)c1C

InChI:

InChI=1/C12H16O4/c1-6-7(2)11(16-5)9(12(13)14)8(3)10(6)15-4/h1-5H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5409 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.93645	SlogP: 2.32726	Reactive groups: 0

Topological Properties
Globularity: 0.0964668	Sterimol/B1: 2.42811	Sterimol/B2: 2.79327	Sterimol/B3: 3.42493
Sterimol/B4: 7.3928	Sterimol/L: 12.1451

Surface and Volume Properties
Accessible surface: 425.762	Positive charged surface: 302.602	Negative charged surface: 123.16	Volume: 221.25
Hydrophobic surface: 335.297	Hydrophilic surface: 90.465

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

MMs02180589
MDPI-ZINC03847150