NCID-ZINC01721201

MMsINC code: MMs02346055

• Type: Ionized
• Formula: C₅H₈NO₄-
• SMILES: O=C([O-])CC[NH2+]CC(=O)[O-]
• InChI: InChI=1/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h6H,1-3H2,(H,7,8)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-8.69603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.122 g/mol
• logS: 0.27241
• SlogP: -4.5603
• Reactive groups: 0

Topological Properties

• Globularity: 0.0894593
• Sterimol/B1: 2.63583
• Sterimol/B2: 2.72021
• Sterimol/B3: 2.74857
• Sterimol/B4: 3.70891
• Sterimol/L: 11.9212

Surface and Volume Properties

• Accessible surface: 319.023
• Positive charged surface: 176.467
• Negative charged surface: 142.555
• Volume: 126.25
• Hydrophobic surface: 97.9438
• Hydrophilic surface: 221.0792

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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