MMsINC Database Search


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MMsINC code: MMs02183782

Type: Ionized
Formula: C₁₂H₁₅O₂-

SMILES:

O=C([O-])CCCC(C)c1ccccc1

InChI:

InChI=1/C12H16O2/c1-10(6-5-9-12(13)14)11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3,(H,13,14)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8379 kcal/mol

Physical Properties
Molecular Weight: 191.25 g/mol	logS: -3.10378	SlogP: 1.7103	Reactive groups: 0

Topological Properties
Globularity: 0.133926	Sterimol/B1: 2.18877	Sterimol/B2: 3.00204	Sterimol/B3: 4.33399
Sterimol/B4: 5.38685	Sterimol/L: 14.1105

Surface and Volume Properties
Accessible surface: 432.007	Positive charged surface: 250.619	Negative charged surface: 181.388	Volume: 204.625
Hydrophobic surface: 314.619	Hydrophilic surface: 117.388

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

search links for this molecule:

Parent related molecule:

MMs02183781
MDPI-ZINC03852263