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PUBCHEM-ZINC06382231

MMsINC code: MMs03696877

Type: Neutral
Formula: C₇H₁₆N₂O₂

SMILES:

O(CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.99554 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.217 g/mol	logS: -0.49823	SlogP: 0.4235	Reactive groups: 0

Topological Properties
Globularity: 0.144441	Sterimol/B1: 2.13331	Sterimol/B2: 2.78924	Sterimol/B3: 3.92313
Sterimol/B4: 5.74426	Sterimol/L: 11.035

Surface and Volume Properties
Accessible surface: 379.456	Positive charged surface: 292.142	Negative charged surface: 87.3143	Volume: 167.625
Hydrophobic surface: 212.758	Hydrophilic surface: 166.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03696878
PUBCHEM-ZINC06382231