MMsINC Database Search


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MMsINC code: MMs02235566

Type: Ionized
Formula: C₁₂H₁₀NO₂-

SMILES:

O=C([O-])c1cc([nH]c1C)-c1ccccc1

InChI:

InChI=1/C12H11NO2/c1-8-10(12(14)15)7-11(13-8)9-5-3-2-4-6-9/h2-7,13H,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1559 kcal/mol

Physical Properties
Molecular Weight: 200.217 g/mol	logS: -2.76652	SlogP: 1.35362	Reactive groups: 0

Topological Properties
Globularity: 0.0283272	Sterimol/B1: 2.32836	Sterimol/B2: 2.48932	Sterimol/B3: 2.87293
Sterimol/B4: 6.21663	Sterimol/L: 13.1333

Surface and Volume Properties
Accessible surface: 410.419	Positive charged surface: 205.187	Negative charged surface: 205.232	Volume: 194.875
Hydrophobic surface: 292.97	Hydrophilic surface: 117.449

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:

MMs02235565
NCID-ZINC01577303