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PUBCHEM-ZINC06382231

MMsINC code: MMs03696878

Type: Ionized
Formula: C₇H₁₇N₂O₂+

SMILES:

O(CC[NH+](CC)CC)C(=O)N

InChI:

InChI=1/C7H16N2O2/c1-3-9(4-2)5-6-11-7(8)10/h3-6H2,1-2H3,(H2,8,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.79283 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.225 g/mol	logS: -0.47384	SlogP: -0.9936	Reactive groups: 0

Topological Properties
Globularity: 0.195107	Sterimol/B1: 2.21057	Sterimol/B2: 2.52494	Sterimol/B3: 4.36268
Sterimol/B4: 5.79797	Sterimol/L: 10.7009

Surface and Volume Properties
Accessible surface: 383.763	Positive charged surface: 300.282	Negative charged surface: 83.4811	Volume: 172.75
Hydrophobic surface: 201.607	Hydrophilic surface: 182.156

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

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:

MMs03696877
PUBCHEM-ZINC06382231