MMsINC Database Search


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MMsINC code: MMs02330714

Type: Neutral
Formula: C₁₄H₁₆O₄

SMILES:

O1C(C)(C)C(C(C(OC)=O)C1=O)c1ccccc1

InChI:

InChI=1/C14H16O4/c1-14(2)11(9-7-5-4-6-8-9)10(12(15)17-3)13(16)18-14/h4-8,10-11H,1-3H3/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5774 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -2.67055	SlogP: 1.8948	Reactive groups: 0

Topological Properties
Globularity: 0.245015	Sterimol/B1: 3.36882	Sterimol/B2: 3.42998	Sterimol/B3: 4.78185
Sterimol/B4: 5.92801	Sterimol/L: 12.8112

Surface and Volume Properties
Accessible surface: 458.181	Positive charged surface: 282.456	Negative charged surface: 175.725	Volume: 236.25
Hydrophobic surface: 335.084	Hydrophilic surface: 123.097

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.