MMsINC Database Search


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

MMsINC code: MMs00044882

Type: Ionized
Formula: C₁₂H₂₄NO₂+

SMILES:

O(C(=O)CC1(CCCCC1)C[NH+](C)C)C

InChI:

InChI=1/C12H23NO2/c1-13(2)10-12(9-11(14)15-3)7-5-4-6-8-12/h4-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5189 kcal/mol

Physical Properties
Molecular Weight: 214.329 g/mol	logS: -1.80306	SlogP: 0.6445	Reactive groups: 1

Topological Properties
Globularity: 0.22209	Sterimol/B1: 2.09049	Sterimol/B2: 3.74286	Sterimol/B3: 3.93869
Sterimol/B4: 8.33882	Sterimol/L: 12.4103

Surface and Volume Properties
Accessible surface: 450.657	Positive charged surface: 398.563	Negative charged surface: 52.0943	Volume: 236.875
Hydrophobic surface: 375.612	Hydrophilic surface: 75.045

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

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:

MMs00044881
APOLLO-ZINC00158401