MMsINC Database Search


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

MMsINC code: MMs02231273

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(NCCC)c1ccccc1

InChI:

InChI=1/C10H13NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1921 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -2.05999	SlogP: 1.8264	Reactive groups: 0

Topological Properties
Globularity: 0.0179435	Sterimol/B1: 2.37547	Sterimol/B2: 2.37651	Sterimol/B3: 3.92571
Sterimol/B4: 3.93303	Sterimol/L: 13.4884

Surface and Volume Properties
Accessible surface: 387.247	Positive charged surface: 241.421	Negative charged surface: 145.826	Volume: 176.5
Hydrophobic surface: 323.168	Hydrophilic surface: 64.079

Pharmacophoric Properties
Hydrogen bond donors: 1	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.