MMsINC Database Search


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MMsINC code: MMs00352674

Type: Ionized
Formula: C₁₃H₂₄NO+

SMILES:

O=C1CCCCCC1C[NH+]1CCCCC1

InChI:

InChI=1/C13H23NO/c15-13-8-4-1-3-7-12(13)11-14-9-5-2-6-10-14/h12H,1-11H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.39775 kcal/mol

Physical Properties
Molecular Weight: 210.341 g/mol	logS: -1.77076	SlogP: 1.2046	Reactive groups: 0

Topological Properties
Globularity: 0.135965	Sterimol/B1: 3.60026	Sterimol/B2: 3.84196	Sterimol/B3: 3.86692
Sterimol/B4: 4.06222	Sterimol/L: 13.0437

Surface and Volume Properties
Accessible surface: 440.116	Positive charged surface: 367.914	Negative charged surface: 72.2017	Volume: 234.875
Hydrophobic surface: 405.723	Hydrophilic surface: 34.393

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:

MMs00352673
ASINEX-ZINC04566976