PUBCHEM-ZINC02379100

MMsINC code: MMs02885789

• Type: Ionized
• Formula: C₆H₁₁N₂O₅-
• SMILES: O(N)CC[NH+](CC(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C6H12N2O5/c7-13-2-1-8(3-5(9)10)4-6(11)12/h1-4,7H2,(H,9,10)(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=49.6622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.163 g/mol
• logS: -0.20518
• SlogP: -5.7386
• Reactive groups: 0

Topological Properties

• Globularity: 0.169412
• Sterimol/B1: 2.51624
• Sterimol/B2: 2.77377
• Sterimol/B3: 3.98887
• Sterimol/B4: 5.94112
• Sterimol/L: 11.6128

Surface and Volume Properties

• Accessible surface: 367.925
• Positive charged surface: 220.104
• Negative charged surface: 147.821
• Volume: 164
• Hydrophobic surface: 114.065
• Hydrophilic surface: 253.86

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 4
• 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