MMsINC Database Search


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MMsINC code: MMs03399415

Type: Neutral
Formula: C₁₆H₂₂O₄

SMILES:

OC(=O)c1c(cccc1C(O)=O)C(CCCCCC)C

InChI:

InChI=1/C16H22O4/c1-3-4-5-6-8-11(2)12-9-7-10-13(15(17)18)14(12)16(19)20/h7,9-11H,3-6,8H2,1-2H3,(H,17,18)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.002 kcal/mol

Physical Properties
Molecular Weight: 278.348 g/mol	logS: -5.40414	SlogP: 4.1569	Reactive groups: 0

Topological Properties
Globularity: 0.0790092	Sterimol/B1: 2.99059	Sterimol/B2: 4.40196	Sterimol/B3: 4.71617
Sterimol/B4: 5.18169	Sterimol/L: 17.4071

Surface and Volume Properties
Accessible surface: 545.815	Positive charged surface: 363.063	Negative charged surface: 182.752	Volume: 278.25
Hydrophobic surface: 345.012	Hydrophilic surface: 200.803

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

MMs03399416
PUBCHEM-ZINC05820418