MMsINC Database Search


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

MMsINC code: MMs02409191

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)N1CCCCC1

InChI:

InChI=1/C13H17NO2/c1-16-12-7-5-6-11(10-12)13(15)14-8-3-2-4-9-14/h5-7,10H,2-4,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5076 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.22955	SlogP: 2.3213	Reactive groups: 0

Topological Properties
Globularity: 0.0861026	Sterimol/B1: 2.44277	Sterimol/B2: 3.06854	Sterimol/B3: 3.73458
Sterimol/B4: 6.0828	Sterimol/L: 13.1749

Surface and Volume Properties
Accessible surface: 436.205	Positive charged surface: 322.177	Negative charged surface: 114.029	Volume: 223.25
Hydrophobic surface: 392.502	Hydrophilic surface: 43.703

Pharmacophoric Properties
Hydrogen bond donors: 0	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.