MMsINC Database Search


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MMsINC code: MMs02371282

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1)cc(cc2C)C

InChI:

InChI=1/C12H13NO2/c1-7-3-8(2)12-9(5-11(14)15)6-13-10(12)4-7/h3-4,6,13H,5H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9902 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.91394	SlogP: 1.07711	Reactive groups: 0

Topological Properties
Globularity: 0.0590432	Sterimol/B1: 2.90024	Sterimol/B2: 3.06991	Sterimol/B3: 4.70031
Sterimol/B4: 4.7213	Sterimol/L: 12.1203

Surface and Volume Properties
Accessible surface: 400.909	Positive charged surface: 215.137	Negative charged surface: 180.232	Volume: 199
Hydrophobic surface: 275.51	Hydrophilic surface: 125.399

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02371281
NCID-ZINC01848242