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BACHEM-ZINC02556637

MMsINC code: MMs00483736

Type: Ionized
Formula: C₆H₁₅N₂O₂+

SMILES:

O(C(=O)C(N)CCC[NH3+])C

InChI:

InChI=1/C6H14N2O2/c1-10-6(9)5(8)3-2-4-7/h5H,2-4,7-8H2,1H3/p+1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0663 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.198 g/mol	logS: 0.23942	SlogP: -1.4912	Reactive groups: 0

Topological Properties
Globularity: 0.0573579	Sterimol/B1: 2.51333	Sterimol/B2: 2.7641	Sterimol/B3: 2.9096
Sterimol/B4: 5.45534	Sterimol/L: 12.0503

Surface and Volume Properties
Accessible surface: 370.783	Positive charged surface: 324.956	Negative charged surface: 45.8266	Volume: 155.625
Hydrophobic surface: 199.588	Hydrophilic surface: 171.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00483735
BACHEM-ZINC02556637