MMsINC Database Search


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MMsINC code: MMs01335344

Type: Neutral
Formula: C₁₃H₂₃NO₂

SMILES:

O(C(=O)C1CCCCC1)C1CCCN(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/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4742 kcal/mol

Physical Properties
Molecular Weight: 225.332 g/mol	logS: -2.3035	SlogP: 2.2041	Reactive groups: 0

Topological Properties
Globularity: 0.0547155	Sterimol/B1: 2.40227	Sterimol/B2: 2.98318	Sterimol/B3: 3.43142
Sterimol/B4: 5.99523	Sterimol/L: 14.4495

Surface and Volume Properties
Accessible surface: 473.755	Positive charged surface: 401.915	Negative charged surface: 71.8395	Volume: 238.875
Hydrophobic surface: 446.902	Hydrophilic surface: 26.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs01335345
ENAMINE-ZINC03258764