MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01730511

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

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

InChI:

InChI=1/C14H13NO2/c1-10(8-14(16)17)6-7-11-9-15-13-5-3-2-4-12(11)13/h2-9,15H,1H3,(H,16,17)/p-1/b7-6+,10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0648 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.56012	SlogP: 1.8773	Reactive groups: 0

Topological Properties
Globularity: 0.00763972	Sterimol/B1: 2.05587	Sterimol/B2: 2.40289	Sterimol/B3: 2.66668
Sterimol/B4: 6.39054	Sterimol/L: 14.8553

Surface and Volume Properties
Accessible surface: 456.652	Positive charged surface: 215.75	Negative charged surface: 235.056	Volume: 225
Hydrophobic surface: 305.35	Hydrophilic surface: 151.302

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:

MMs01730510
IBS-ZINC00134858