MMsINC Database Search


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MMsINC code: MMs01361446

Type: Ionized
Formula: C₁₃H₂₀NO₂+

SMILES:

o1cccc1C(=O)C[NH+]1CCCCC1CC

InChI:

InChI=1/C13H19NO2/c1-2-11-6-3-4-8-14(11)10-12(15)13-7-5-9-16-13/h5,7,9,11H,2-4,6,8,10H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8388 kcal/mol

Physical Properties
Molecular Weight: 222.308 g/mol	logS: -2.59799	SlogP: 1.3097	Reactive groups: 0

Topological Properties
Globularity: 0.124202	Sterimol/B1: 2.57601	Sterimol/B2: 2.65969	Sterimol/B3: 4.43837
Sterimol/B4: 7.26999	Sterimol/L: 13.7521

Surface and Volume Properties
Accessible surface: 456.629	Positive charged surface: 308.349	Negative charged surface: 148.279	Volume: 236.5
Hydrophobic surface: 396.616	Hydrophilic surface: 60.013

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

Parent related molecule:

MMs01361445
ENAMINE-ZINC03306539