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PUBCHEM-ZINC05734659

MMsINC code: MMs03364916

Type: Ionized
Formula: C₅H₁₁N₂O₂+

SMILES:

O=C(NC(=O)C)C([NH3+])C

InChI:

InChI=1/C5H10N2O2/c1-3(6)5(9)7-4(2)8/h3H,6H2,1-2H3,(H,7,8,9)/p+1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0994 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 131.155 g/mol	logS: -0.15196	SlogP: -1.7205	Reactive groups: 0

Topological Properties
Globularity: 0.08482	Sterimol/B1: 2.16935	Sterimol/B2: 2.54942	Sterimol/B3: 3.35834
Sterimol/B4: 4.86349	Sterimol/L: 10.6548

Surface and Volume Properties
Accessible surface: 325.686	Positive charged surface: 226.679	Negative charged surface: 99.007	Volume: 131
Hydrophobic surface: 153.899	Hydrophilic surface: 171.787

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:

MMs03364915
PUBCHEM-ZINC05734659