MMsINC Database Search


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MMsINC code: MMs03020601

Type: Neutral
Formula: C₁₆H₂₂O₄

SMILES:

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

InChI:

InChI=1/C16H22O4/c1-15(2,3)10-16(4,5)14(19)20-12-9-7-6-8-11(12)13(17)18/h6-9H,10H2,1-5H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.823 kcal/mol

Physical Properties
Molecular Weight: 278.348 g/mol	logS: -4.37399	SlogP: 3.7526	Reactive groups: 0

Topological Properties
Globularity: 0.167576	Sterimol/B1: 3.60511	Sterimol/B2: 3.67297	Sterimol/B3: 4.3824
Sterimol/B4: 6.23335	Sterimol/L: 13.1435

Surface and Volume Properties
Accessible surface: 483.463	Positive charged surface: 309.681	Negative charged surface: 173.782	Volume: 275.5
Hydrophobic surface: 338.318	Hydrophilic surface: 145.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03020602
PUBCHEM-ZINC03607643