MMsINC Database Search


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

MMsINC code: MMs01870394

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)c1ncc(cc1)CCCCCC

InChI:

InChI=1/C12H17NO2/c1-2-3-4-5-6-10-7-8-11(12(14)15)13-9-10/h7-9H,2-6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2376 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.98563	SlogP: 2.90257	Reactive groups: 0

Topological Properties
Globularity: 0.0612952	Sterimol/B1: 2.45831	Sterimol/B2: 2.81183	Sterimol/B3: 4.2788
Sterimol/B4: 4.46578	Sterimol/L: 16.4683

Surface and Volume Properties
Accessible surface: 462.82	Positive charged surface: 322.79	Negative charged surface: 140.03	Volume: 219.25
Hydrophobic surface: 319.017	Hydrophilic surface: 143.803

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01870395
IBS-ZINC03065716