MMsINC Database Search


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MMsINC code: MMs03778345

Type: Neutral
Formula: C₈H₁₇N₂O₃+

SMILES:

OC(=O)C[N+](CCCNC=O)(C)C

InChI:

InChI=1/C8H16N2O3/c1-10(2,6-8(12)13)5-3-4-9-7-11/h7H,3-6H2,1-2H3,(H-,9,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1584 kcal/mol

Physical Properties
Molecular Weight: 189.235 g/mol	logS: 0.37549	SlogP: -0.7165	Reactive groups: 0

Topological Properties
Globularity: 0.0955675	Sterimol/B1: 2.12231	Sterimol/B2: 2.39266	Sterimol/B3: 3.99757
Sterimol/B4: 4.74713	Sterimol/L: 14.1534

Surface and Volume Properties
Accessible surface: 394.18	Positive charged surface: 321.177	Negative charged surface: 73.0034	Volume: 185.75
Hydrophobic surface: 186.57	Hydrophilic surface: 207.61

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.