MMsINC Database Search


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

MMsINC code: MMs02317803

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(C(N)CCC)c1ccccc1

InChI:

InChI=1/C11H15NO/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6,12H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3096 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.42535	SlogP: 1.9967	Reactive groups: 0

Topological Properties
Globularity: 0.0850084	Sterimol/B1: 2.41141	Sterimol/B2: 2.563	Sterimol/B3: 3.74418
Sterimol/B4: 5.80964	Sterimol/L: 12.2293

Surface and Volume Properties
Accessible surface: 397.265	Positive charged surface: 246.1	Negative charged surface: 151.165	Volume: 191.875
Hydrophobic surface: 290.666	Hydrophilic surface: 106.599

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

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

MMs02317804
NCID-ZINC01684350