MMsINC Database Search


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MMsINC code: MMs01335345

Type: Ionized
Formula: C₁₃H₂₄NO₂+

SMILES:

O(C(=O)C1CCCCC1)C1CCC[NH+](C1)C

InChI:

InChI=1/C13H23NO2/c1-14-9-5-8-12(10-14)16-13(15)11-6-3-2-4-7-11/h11-12H,2-10H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6057 kcal/mol

Physical Properties
Molecular Weight: 226.34 g/mol	logS: -2.27911	SlogP: 0.787	Reactive groups: 0

Topological Properties
Globularity: 0.0492743	Sterimol/B1: 2.33894	Sterimol/B2: 2.76191	Sterimol/B3: 3.18642
Sterimol/B4: 6.10405	Sterimol/L: 14.4947

Surface and Volume Properties
Accessible surface: 481.285	Positive charged surface: 417.293	Negative charged surface: 63.9918	Volume: 244.625
Hydrophobic surface: 412.633	Hydrophilic surface: 68.652

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:

MMs01335344
ENAMINE-ZINC03258764