MMsINC Database Search


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

MMsINC code: MMs03175610

Type: Ionized
Formula: C₁₁H₁₈NO₂+

SMILES:

OC(C([NH+](C)C)CO)c1ccccc1

InChI:

InChI=1/C11H17NO2/c1-12(2)10(8-13)11(14)9-6-4-3-5-7-9/h3-7,10-11,13-14H,8H2,1-2H3/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1738 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -0.82686	SlogP: -0.6791	Reactive groups: 0

Topological Properties
Globularity: 0.304603	Sterimol/B1: 2.21458	Sterimol/B2: 3.56409	Sterimol/B3: 4.79204
Sterimol/B4: 5.1511	Sterimol/L: 11.1161

Surface and Volume Properties
Accessible surface: 404.698	Positive charged surface: 306.199	Negative charged surface: 98.499	Volume: 210
Hydrophobic surface: 311.744	Hydrophilic surface: 92.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03175609
PUBCHEM-ZINC04823977