MMsINC Database Search


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

MMsINC code: MMs02106209

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C(C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C11H11NO/c1-8(13)10-7-12(2)11-6-4-3-5-9(10)11/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4295 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -1.88106	SlogP: 2.7401	Reactive groups: 0

Topological Properties
Globularity: 0.0231325	Sterimol/B1: 2.1066	Sterimol/B2: 2.51389	Sterimol/B3: 4.09867
Sterimol/B4: 5.44751	Sterimol/L: 11.4423

Surface and Volume Properties
Accessible surface: 372.921	Positive charged surface: 222.158	Negative charged surface: 144.896	Volume: 177.625
Hydrophobic surface: 322.73	Hydrophilic surface: 50.191

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.