MMsINC Database Search


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MMsINC code: MMs02187244

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O=C/1CCC\C\1=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C13H11NO2/c15-11-7-3-5-9(11)12-8-4-1-2-6-10(8)14-13(12)16/h1-2,4,6H,3,5,7H2,(H,14,16)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2332 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.68017	SlogP: 2.1453	Reactive groups: 1

Topological Properties
Globularity: 0.0263508	Sterimol/B1: 2.53988	Sterimol/B2: 2.55653	Sterimol/B3: 2.71762
Sterimol/B4: 6.66734	Sterimol/L: 12.3446

Surface and Volume Properties
Accessible surface: 399.367	Positive charged surface: 243.434	Negative charged surface: 155.933	Volume: 202.625
Hydrophobic surface: 297.302	Hydrophilic surface: 102.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.