MMsINC Database Search


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

MMsINC code: MMs00443783

Type: Neutral
Formula: C₁₀H₁₅NO₂

SMILES:

O(CC)c1cc(ccc1OC)CN

InChI:

InChI=1/C10H15NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-6H,3,7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1516 kcal/mol

Physical Properties
Molecular Weight: 181.235 g/mol	logS: -1.47777	SlogP: 1.819	Reactive groups: 0

Topological Properties
Globularity: 0.0647882	Sterimol/B1: 2.53833	Sterimol/B2: 2.57957	Sterimol/B3: 2.81942
Sterimol/B4: 7.64886	Sterimol/L: 10.9146

Surface and Volume Properties
Accessible surface: 416.557	Positive charged surface: 326.625	Negative charged surface: 89.9316	Volume: 188.25
Hydrophobic surface: 305.173	Hydrophilic surface: 111.384

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00443784
ASINEX-ZINC06679773