MMsINC Database Search


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

MMsINC code: MMs02378685

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C14H13NO2/c16-12-8-4-2-6-10(12)13-9-5-1-3-7-11(9)15-14(13)17/h1,3,5,7H,2,4,6,8H2,(H,15,17)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9484 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.19539	SlogP: 2.5354	Reactive groups: 1

Topological Properties
Globularity: 0.0430244	Sterimol/B1: 2.5387	Sterimol/B2: 2.90122	Sterimol/B3: 3.17535
Sterimol/B4: 6.7131	Sterimol/L: 12.7193

Surface and Volume Properties
Accessible surface: 421.007	Positive charged surface: 261.594	Negative charged surface: 159.413	Volume: 219
Hydrophobic surface: 320.055	Hydrophilic surface: 100.952

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.