MMsINC Database Search


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

MMsINC code: MMs00263858

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

OC=1c2c(NC(=O)C=1CCCC)cccc2

InChI:

InChI=1/C13H15NO2/c1-2-3-6-10-12(15)9-7-4-5-8-11(9)14-13(10)16/h4-5,7-8H,2-3,6H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6239 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -3.45188	SlogP: 3.098	Reactive groups: 0

Topological Properties
Globularity: 0.0606786	Sterimol/B1: 2.13737	Sterimol/B2: 3.788	Sterimol/B3: 4.26858
Sterimol/B4: 4.53723	Sterimol/L: 14.5171

Surface and Volume Properties
Accessible surface: 433.58	Positive charged surface: 281.34	Negative charged surface: 152.24	Volume: 218.25
Hydrophobic surface: 316.091	Hydrophilic surface: 117.489

Pharmacophoric Properties
Hydrogen bond donors: 2	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.