MMsINC Database Search


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MMsINC code: MMs02671050

Type: Ionized
Formula: C₁₄H₁₄NO₂-

SMILES:

O=C([O-])c1c(C)c(n(C)c1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1181 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -2.821	SlogP: 2.03164	Reactive groups: 0

Topological Properties
Globularity: 0.12336	Sterimol/B1: 2.10163	Sterimol/B2: 3.40717	Sterimol/B3: 3.697
Sterimol/B4: 7.02132	Sterimol/L: 13.064

Surface and Volume Properties
Accessible surface: 441.042	Positive charged surface: 265.774	Negative charged surface: 175.267	Volume: 230.25
Hydrophobic surface: 356.131	Hydrophilic surface: 84.911

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

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Parent related molecule:

MMs02671049
PUBCHEM-ZINC00387934