MMsINC Database Search


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

MMsINC code: MMs02309052

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

[O-][n+]1cc(ccc1C)CC

InChI:

InChI=1/C8H11NO/c1-3-8-5-4-7(2)9(10)6-8/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.654 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.44911	SlogP: 1.19079	Reactive groups: 0

Topological Properties
Globularity: 0.0772841	Sterimol/B1: 2.05113	Sterimol/B2: 3.40461	Sterimol/B3: 3.7075
Sterimol/B4: 4.09159	Sterimol/L: 10.9443

Surface and Volume Properties
Accessible surface: 334.575	Positive charged surface: 188.985	Negative charged surface: 145.589	Volume: 145.75
Hydrophobic surface: 275.882	Hydrophilic surface: 58.693

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.