MMsINC Database Search


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MMsINC code: MMs03686164

Type: Ionized
Formula: C₆H₁₅N₂O₃+

SMILES:

O(CCC([NH3+])C(=O)[O-])CC[NH3+]

InChI:

InChI=1/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3943 kcal/mol

Physical Properties
Molecular Weight: 163.197 g/mol	logS: 0.47482	SlogP: -4.0046	Reactive groups: 0

Topological Properties
Globularity: 0.0932413	Sterimol/B1: 2.76055	Sterimol/B2: 3.20053	Sterimol/B3: 3.43947
Sterimol/B4: 3.63903	Sterimol/L: 12.1348

Surface and Volume Properties
Accessible surface: 377.783	Positive charged surface: 309.041	Negative charged surface: 68.7417	Volume: 159.5
Hydrophobic surface: 157.991	Hydrophilic surface: 219.792

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 2
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:

MMs03686163
PUBCHEM-ZINC06360461