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MMsINC code: MMs03699327

Type: Ionized
Formula: C₈H₁₈NO₄+

SMILES:

OC1C(O)C(O)C[NH+](CC)C1CO

InChI:

InChI=1/C8H17NO4/c1-2-9-3-6(11)8(13)7(12)5(9)4-10/h5-8,10-13H,2-4H2,1H3/p+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)=58.4832 kcal/mol

Physical Properties
Molecular Weight: 192.235 g/mol	logS: 0.87007	SlogP: -3.6516	Reactive groups: 0

Topological Properties
Globularity: 0.168891	Sterimol/B1: 3.03453	Sterimol/B2: 3.06509	Sterimol/B3: 3.33498
Sterimol/B4: 5.92943	Sterimol/L: 10.8647

Surface and Volume Properties
Accessible surface: 380.292	Positive charged surface: 300.45	Negative charged surface: 79.8421	Volume: 186.375
Hydrophobic surface: 189.937	Hydrophilic surface: 190.355

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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Parent related molecule:

MMs03699326
PUBCHEM-ZINC06385059