MMsINC Database Search


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

MMsINC code: MMs00202966

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])CCc1c2c(n(c1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1725 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -1.74203	SlogP: 1.21997	Reactive groups: 0

Topological Properties
Globularity: 0.0697473	Sterimol/B1: 2.49479	Sterimol/B2: 3.05463	Sterimol/B3: 3.06569
Sterimol/B4: 7.67129	Sterimol/L: 11.9797

Surface and Volume Properties
Accessible surface: 413.834	Positive charged surface: 246.554	Negative charged surface: 162.815	Volume: 200.5
Hydrophobic surface: 301.709	Hydrophilic surface: 112.125

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00202965
ASINEX-ZINC00873830