MMsINC Database Search


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MMsINC code: MMs03317392

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])C(c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C14H13NO2/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10/h1-9,13H,15H2,(H,16,17)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3415 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.03954	SlogP: 1.1506	Reactive groups: 0

Topological Properties
Globularity: 0.230533	Sterimol/B1: 2.1936	Sterimol/B2: 3.54462	Sterimol/B3: 4.08428
Sterimol/B4: 6.9063	Sterimol/L: 12.5357

Surface and Volume Properties
Accessible surface: 442.443	Positive charged surface: 234.88	Negative charged surface: 207.564	Volume: 221.5
Hydrophobic surface: 304.329	Hydrophilic surface: 138.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03317391
PUBCHEM-ZINC05593615