MMsINC Database Search


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

MMsINC code: MMs03806855

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

OCNCc1ccccc1

InChI:

InChI=1/C8H11NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.81786 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -0.62834	SlogP: 0.9924	Reactive groups: 0

Topological Properties
Globularity: 0.0548124	Sterimol/B1: 2.34113	Sterimol/B2: 3.007	Sterimol/B3: 3.60536
Sterimol/B4: 3.74764	Sterimol/L: 11.7415

Surface and Volume Properties
Accessible surface: 346.489	Positive charged surface: 227.906	Negative charged surface: 118.583	Volume: 146.5
Hydrophobic surface: 251.496	Hydrophilic surface: 94.993

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.