MMsINC Database Search


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MMsINC code: MMs03186165

Type: Neutral
Formula: C₁₁H₂₃NO₂

SMILES:

OC(=O)CC(CCCCCCCN)C

InChI:

InChI=1/C11H23NO2/c1-10(9-11(13)14)7-5-3-2-4-6-8-12/h10H,2-9,12H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.98334 kcal/mol

Physical Properties
Molecular Weight: 201.31 g/mol	logS: -2.34107	SlogP: 2.3965	Reactive groups: 0

Topological Properties
Globularity: 0.0319164	Sterimol/B1: 2.10948	Sterimol/B2: 2.55269	Sterimol/B3: 3.45507
Sterimol/B4: 4.6384	Sterimol/L: 17.843

Surface and Volume Properties
Accessible surface: 475.151	Positive charged surface: 375.874	Negative charged surface: 99.2767	Volume: 224.25
Hydrophobic surface: 298.763	Hydrophilic surface: 176.388

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.