MMsINC Database Search


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MMsINC code: MMs03521193

Type: Neutral
Formula: C₈H₁₇N₂O₃+

SMILES:

O1CC[N+](CC1)(CCOC(=O)N)C

InChI:

InChI=1/C8H16N2O3/c1-10(2-5-12-6-3-10)4-7-13-8(9)11/h2-7H2,1H3,(H-,9,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0798 kcal/mol

Physical Properties
Molecular Weight: 189.235 g/mol	logS: -0.00491	SlogP: -0.4415	Reactive groups: 0

Topological Properties
Globularity: 0.223073	Sterimol/B1: 2.49507	Sterimol/B2: 2.77697	Sterimol/B3: 4.64648
Sterimol/B4: 4.81314	Sterimol/L: 11.7216

Surface and Volume Properties
Accessible surface: 378.143	Positive charged surface: 322.789	Negative charged surface: 55.3538	Volume: 181.625
Hydrophobic surface: 225.572	Hydrophilic surface: 152.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.