MMsINC Database Search


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MMsINC code: MMs01534714

Type: Ionized
Formula: C₁₃H₁₂NO₂-

SMILES:

O=C([O-])c1c(c2c(nc1CC)cccc2)C

InChI:

InChI=1/C13H13NO2/c1-3-10-12(13(15)16)8(2)9-6-4-5-7-11(9)14-10/h4-7H,3H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8441 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -3.19235	SlogP: 1.46909	Reactive groups: 0

Topological Properties
Globularity: 0.0690343	Sterimol/B1: 2.08108	Sterimol/B2: 3.27383	Sterimol/B3: 3.97347
Sterimol/B4: 6.18342	Sterimol/L: 12.0394

Surface and Volume Properties
Accessible surface: 424.239	Positive charged surface: 222.846	Negative charged surface: 195.185	Volume: 211.125
Hydrophobic surface: 321.988	Hydrophilic surface: 102.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01534713
ENAMINE-ZINC04207088