MMsINC Database Search


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

MMsINC code: MMs00047450

Type: Neutral
Formula: C₇H₉NO

SMILES:

OCc1nc(ccc1)C

InChI:

InChI=1/C7H9NO/c1-6-3-2-4-7(5-9)8-6/h2-4,9H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1393 kcal/mol

Physical Properties
Molecular Weight: 123.155 g/mol	logS: -0.36407	SlogP: 1.14872	Reactive groups: 0

Topological Properties
Globularity: 0.0341092	Sterimol/B1: 2.3747	Sterimol/B2: 2.42999	Sterimol/B3: 2.51204
Sterimol/B4: 5.50323	Sterimol/L: 10.4137

Surface and Volume Properties
Accessible surface: 315.192	Positive charged surface: 214.868	Negative charged surface: 100.325	Volume: 129.125
Hydrophobic surface: 247.336	Hydrophilic surface: 67.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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.