MMsINC Database Search


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

MMsINC code: MMs00011941

Type: Neutral
Formula: C₇H₉NO

SMILES:

[O-][n+]1c(cccc1C)C

InChI:

InChI=1/C7H9NO/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0923 kcal/mol

Physical Properties
Molecular Weight: 123.155 g/mol	logS: -1.08681	SlogP: 0.93684	Reactive groups: 0

Topological Properties
Globularity: 0.0435032	Sterimol/B1: 2.51215	Sterimol/B2: 2.51313	Sterimol/B3: 3.08775
Sterimol/B4: 5.43677	Sterimol/L: 9.396

Surface and Volume Properties
Accessible surface: 303.85	Positive charged surface: 165.307	Negative charged surface: 138.543	Volume: 129
Hydrophobic surface: 276.011	Hydrophilic surface: 27.839

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.