MMsINC Database Search


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MMsINC code: MMs01972526

Type: Ionized
Formula: C₁₀H₁₂NO₂-

SMILES:

O=C([O-])c1cc(ncc1)C(C)(C)C

InChI:

InChI=1/C10H13NO2/c1-10(2,3)8-6-7(9(12)13)4-5-11-8/h4-6H,1-3H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8209 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -1.27529	SlogP: 0.7426	Reactive groups: 0

Topological Properties
Globularity: 0.151848	Sterimol/B1: 2.39751	Sterimol/B2: 3.44688	Sterimol/B3: 4.91728
Sterimol/B4: 5.44225	Sterimol/L: 11.4011

Surface and Volume Properties
Accessible surface: 374.427	Positive charged surface: 230.382	Negative charged surface: 144.045	Volume: 180.125
Hydrophobic surface: 234.371	Hydrophilic surface: 140.056

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

MMs01972525
IFLAB-ZINC00065180