NCID-ZINC01576429

MMsINC code: MMs02234985

• Type: Neutral
• Formula: C₅H₇NO₅
• SMILES: OC(=O)CN(CC(O)=O)C=O
• InChI: InChI=1/C5H7NO5/c7-3-6(1-4(8)9)2-5(10)11/h3H,1-2H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=23.2242 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.113 g/mol
• logS: 0.45492
• SlogP: -1.386
• Reactive groups: 0

Topological Properties

• Globularity: 0.160539
• Sterimol/B1: 2.36993
• Sterimol/B2: 2.69585
• Sterimol/B3: 3.80651
• Sterimol/B4: 4.44469
• Sterimol/L: 10.6374

Surface and Volume Properties

• Accessible surface: 321.737
• Positive charged surface: 198.343
• Negative charged surface: 123.394
• Volume: 130.75
• Hydrophobic surface: 73.5154
• Hydrophilic surface: 248.2216

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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