MMsINC Database Search


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

MMsINC code: MMs02409836

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

Oc1ccc(N)cc1CC=C

InChI:

InChI=1/C9H11NO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2431 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.90197	SlogP: 1.70287	Reactive groups: 0

Topological Properties
Globularity: 0.0767087	Sterimol/B1: 2.3827	Sterimol/B2: 3.17426	Sterimol/B3: 3.50494
Sterimol/B4: 4.69687	Sterimol/L: 11.0942

Surface and Volume Properties
Accessible surface: 348.422	Positive charged surface: 229.354	Negative charged surface: 119.069	Volume: 157.625
Hydrophobic surface: 209.446	Hydrophilic surface: 138.976

Pharmacophoric Properties
Hydrogen bond donors: 2	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.