NCID-ZINC05614302

MMsINC code: MMs02480437

• Type: Ionized
• Formula: C₃H₄NO₄-
• SMILES: O=C(NO)CC(=O)[O-]
• InChI: InChI=1/C3H5NO4/c5-2(4-8)1-3(6)7/h8H,1H2,(H,4,5)(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=-5.26434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.068 g/mol
• logS: 0.1893
• SlogP: -2.3682
• Reactive groups: 0

Topological Properties

• Globularity: 0.0575852
• Sterimol/B1: 2.35472
• Sterimol/B2: 2.49088
• Sterimol/B3: 2.67034
• Sterimol/B4: 4.1799
• Sterimol/L: 8.97455

Surface and Volume Properties

• Accessible surface: 250.782
• Positive charged surface: 108.952
• Negative charged surface: 141.831
• Volume: 87.125
• Hydrophobic surface: 38.9638
• Hydrophilic surface: 211.8182

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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