MMsINC Database Search


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MMsINC code: MMs00694763

Type: Ionized
Formula: C₁₆H₂₁O₃-

SMILES:

O(C(C(=O)[O-])(C)C)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C16H22O3/c1-16(2,15(17)18)19-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3308 kcal/mol

Physical Properties
Molecular Weight: 261.341 g/mol	logS: -5.29395	SlogP: 2.6416	Reactive groups: 0

Topological Properties
Globularity: 0.090159	Sterimol/B1: 2.57557	Sterimol/B2: 2.62684	Sterimol/B3: 5.32256
Sterimol/B4: 5.3831	Sterimol/L: 15.5404

Surface and Volume Properties
Accessible surface: 506.665	Positive charged surface: 335.824	Negative charged surface: 170.842	Volume: 269.75
Hydrophobic surface: 405.144	Hydrophilic surface: 101.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00694762
CHEMBRIDGE-ZINC01605533