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MMsINC code: MMs02677713

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(C(C(O)=O)C)c1cc(C)c(O)c(C)c1C

InChI:

InChI=1/C12H16O4/c1-6-5-10(16-9(4)12(14)15)7(2)8(3)11(6)13/h5,9,13H,1-4H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9356 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.87777	SlogP: 2.16936	Reactive groups: 0

Topological Properties
Globularity: 0.0798102	Sterimol/B1: 1.98247	Sterimol/B2: 2.56095	Sterimol/B3: 3.54229
Sterimol/B4: 7.7153	Sterimol/L: 12.615

Surface and Volume Properties
Accessible surface: 438.147	Positive charged surface: 280.768	Negative charged surface: 157.379	Volume: 217.5
Hydrophobic surface: 289.163	Hydrophilic surface: 148.984

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02677714
PUBCHEM-ZINC00408071