MMsINC Database Search


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MMsINC code: MMs03521220

Type: Neutral
Formula: C₈H₁₈NO₄+

SMILES:

OC1C(O)C(O)C[N+](C)(C)C1CO

InChI:

InChI=1/C8H18NO4/c1-9(2)3-6(11)8(13)7(12)5(9)4-10/h5-8,10-13H,3-4H2,1-2H3/q+1/t5-,6+,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.927 kcal/mol

Physical Properties
Molecular Weight: 192.235 g/mol	logS: 1.30327	SlogP: -2.48	Reactive groups: 0

Topological Properties
Globularity: 0.242354	Sterimol/B1: 2.5181	Sterimol/B2: 2.57453	Sterimol/B3: 3.96686
Sterimol/B4: 6.32799	Sterimol/L: 9.57239

Surface and Volume Properties
Accessible surface: 358.049	Positive charged surface: 301.226	Negative charged surface: 56.8236	Volume: 180
Hydrophobic surface: 163.403	Hydrophilic surface: 194.646

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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.