MMsINC Database Search


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MMsINC code: MMs03151289

Type: Ionized
Formula: C₁₄H₁₄NO₂-

SMILES:

O=C([O-])c1cc(n(CC)c1C)-c1ccccc1

InChI:

InChI=1/C14H15NO2/c1-3-15-10(2)12(14(16)17)9-13(15)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8719 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -2.98774	SlogP: 2.11332	Reactive groups: 0

Topological Properties
Globularity: 0.142515	Sterimol/B1: 2.48388	Sterimol/B2: 3.05805	Sterimol/B3: 4.04405
Sterimol/B4: 8.03981	Sterimol/L: 13.0167

Surface and Volume Properties
Accessible surface: 449.523	Positive charged surface: 255.878	Negative charged surface: 193.645	Volume: 231.875
Hydrophobic surface: 332.18	Hydrophilic surface: 117.343

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:

MMs03151288
PUBCHEM-ZINC04671542