MMsINC Database Search


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MMsINC code: MMs02552194

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])CC(C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H13NO2/c1-8(6-12(14)15)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13H,6H2,1H3,(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6302 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.36324	SlogP: 1.4114	Reactive groups: 0

Topological Properties
Globularity: 0.120936	Sterimol/B1: 2.37293	Sterimol/B2: 3.94732	Sterimol/B3: 4.56905
Sterimol/B4: 4.89757	Sterimol/L: 12.8355

Surface and Volume Properties
Accessible surface: 409.019	Positive charged surface: 218.818	Negative charged surface: 186.282	Volume: 200.25
Hydrophobic surface: 259.554	Hydrophilic surface: 149.465

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:

MMs02552193
OAKWOOD-ZINC04294565