APOLLO-ZINC02555912

MMsINC code: MMs00053245

• Type: Ionized
• Formula: C₄H₆NO₄-
• SMILES: O(CC(=O)N)CC(=O)[O-]
• InChI: InChI=1/C4H7NO4/c5-3(6)1-9-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=31.8919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.095 g/mol
• logS: -0.26803
• SlogP: -2.7618
• Reactive groups: 0

Topological Properties

• Globularity: 0.0905337
• Sterimol/B1: 2.10545
• Sterimol/B2: 2.95344
• Sterimol/B3: 2.95427
• Sterimol/B4: 3.96457
• Sterimol/L: 9.75981

Surface and Volume Properties

• Accessible surface: 297.877
• Positive charged surface: 170.668
• Negative charged surface: 127.208
• Volume: 108.5
• Hydrophobic surface: 82.9227
• Hydrophilic surface: 214.9543

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• 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