MMsINC Database Search


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

MMsINC code: MMs02400981

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O\N=C/C(C)c1ccccc1

InChI:

InChI=1/C9H11NO/c1-8(7-10-11)9-5-3-2-4-6-9/h2-8,11H,1H3/b10-7-/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1348 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.46945	SlogP: 2.2501	Reactive groups: 0

Topological Properties
Globularity: 0.19469	Sterimol/B1: 2.37971	Sterimol/B2: 2.45462	Sterimol/B3: 4.503
Sterimol/B4: 5.01183	Sterimol/L: 10.6285

Surface and Volume Properties
Accessible surface: 351.596	Positive charged surface: 210.13	Negative charged surface: 141.466	Volume: 157.875
Hydrophobic surface: 242.848	Hydrophilic surface: 108.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.