MMsINC Database Search


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MMsINC code: MMs00854699

Type: Ionized
Formula: C₁₄H₁₄NO₂-

SMILES:

O=C([O-])c1cc(n(Cc2ccccc2)c1C)C

InChI:

InChI=1/C14H15NO2/c1-10-8-13(14(16)17)11(2)15(10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8502 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -2.34664	SlogP: 1.78314	Reactive groups: 0

Topological Properties
Globularity: 0.164915	Sterimol/B1: 2.3723	Sterimol/B2: 3.55156	Sterimol/B3: 3.79955
Sterimol/B4: 6.76699	Sterimol/L: 13.182

Surface and Volume Properties
Accessible surface: 445.56	Positive charged surface: 243.415	Negative charged surface: 202.145	Volume: 234.125
Hydrophobic surface: 342.034	Hydrophilic surface: 103.526

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00854698
CHEMDIV-ZINC00529411