MMsINC Database Search


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

MMsINC code: MMs00838045

Type: Ionized
Formula: C₁₀H₁₄NO₂+

SMILES:

O1c2c(OCC1C([NH3+])C)cccc2

InChI:

InChI=1/C10H13NO2/c1-7(11)10-6-12-8-4-2-3-5-9(8)13-10/h2-5,7,10H,6,11H2,1H3/p+1/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9752 kcal/mol

Physical Properties
Molecular Weight: 180.227 g/mol	logS: -1.62866	SlogP: 0.4568	Reactive groups: 0

Topological Properties
Globularity: 0.049077	Sterimol/B1: 2.37119	Sterimol/B2: 2.57582	Sterimol/B3: 3.17406
Sterimol/B4: 5.43043	Sterimol/L: 12.1629

Surface and Volume Properties
Accessible surface: 384.097	Positive charged surface: 279.562	Negative charged surface: 104.535	Volume: 181.125
Hydrophobic surface: 290.267	Hydrophilic surface: 93.83

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

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:

Parent related molecule:

MMs00838044
CHEMDIV-ZINC00197693