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MMsINC code: MMs01535185

Type: Ionized
Formula: C₈H₁₅N₂O₃-

SMILES:

O=C(NC(C)C)CN(CC(=O)[O-])C

InChI:

InChI=1/C8H16N2O3/c1-6(2)9-7(11)4-10(3)5-8(12)13/h6H,4-5H2,1-3H3,(H,9,11)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7069 kcal/mol

Physical Properties
Molecular Weight: 187.219 g/mol	logS: -0.57171	SlogP: -1.8073	Reactive groups: 0

Topological Properties
Globularity: 0.0709532	Sterimol/B1: 2.28146	Sterimol/B2: 2.82499	Sterimol/B3: 3.35038
Sterimol/B4: 5.01671	Sterimol/L: 12.8552

Surface and Volume Properties
Accessible surface: 402.228	Positive charged surface: 262.123	Negative charged surface: 140.105	Volume: 186.125
Hydrophobic surface: 232.766	Hydrophilic surface: 169.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01535184
ENAMINE-ZINC04218269