MMsINC Database Search


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MMsINC code: MMs03070819

Type: Ionized
Formula: C₁₈H₁₆NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1ccccc1)CC

InChI:

InChI=1/C18H17NO2/c1-2-12-8-9-16-14(10-12)15(11-17(20)21)18(19-16)13-6-4-3-5-7-13/h3-10,19H,2,11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6205 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -5.35042	SlogP: 2.68964	Reactive groups: 0

Topological Properties
Globularity: 0.0511268	Sterimol/B1: 2.32993	Sterimol/B2: 4.05917	Sterimol/B3: 4.72298
Sterimol/B4: 5.35251	Sterimol/L: 15.9738

Surface and Volume Properties
Accessible surface: 517.799	Positive charged surface: 284.77	Negative charged surface: 228.661	Volume: 279.75
Hydrophobic surface: 402.143	Hydrophilic surface: 115.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03070818
PUBCHEM-ZINC03755285