MMsINC Database Search


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

MMsINC code: MMs00125340

Type: Neutral
Formula: C₈H₉NO

SMILES:

[O-][n+]1ccc(cc1)C1CC1

InChI:

InChI=1/C8H9NO/c10-9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4672 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -1.86235	SlogP: 1.1974	Reactive groups: 0

Topological Properties
Globularity: 0.0805111	Sterimol/B1: 2.51926	Sterimol/B2: 2.5239	Sterimol/B3: 3.27172
Sterimol/B4: 5.08975	Sterimol/L: 10.6317

Surface and Volume Properties
Accessible surface: 320.978	Positive charged surface: 158.398	Negative charged surface: 162.58	Volume: 139.875
Hydrophobic surface: 236.05	Hydrophilic surface: 84.928

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.