MMsINC Database Search


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MMsINC code: MMs00446825

Type: Ionized
Formula: C₁₆H₁₅O₂-

SMILES:

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

InChI:

InChI=1/C16H16O2/c1-12(13-8-4-2-5-9-13)15(16(17)18)14-10-6-3-7-11-14/h2-12,15H,1H3,(H,17,18)/p-1/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5826 kcal/mol

Physical Properties
Molecular Weight: 239.294 g/mol	logS: -3.89535	SlogP: 2.3238	Reactive groups: 0

Topological Properties
Globularity: 0.335307	Sterimol/B1: 2.59956	Sterimol/B2: 3.58807	Sterimol/B3: 4.02793
Sterimol/B4: 7.37856	Sterimol/L: 10.3783

Surface and Volume Properties
Accessible surface: 456.698	Positive charged surface: 248.493	Negative charged surface: 208.204	Volume: 249
Hydrophobic surface: 369.781	Hydrophilic surface: 86.917

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

search links for this molecule:

Parent related molecule:

MMs00446824
AURORAFEINCHEMIE-ZINC00409633