ACROSORGANICS-ZINC01596730

MMsINC code: MMs00009738

• Type: Ionized
• Formula: C₅H₆NO₃-
• SMILES: O=C(NC(C(=O)[O-])=C)C
• InChI: InChI=1/C5H7NO3/c1-3(5(8)9)6-4(2)7/h1H2,2H3,(H,6,7)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=32.5233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.107 g/mol
• logS: -0.58854
• SlogP: -1.6139
• Reactive groups: 1

Topological Properties

• Globularity: 0.0652906
• Sterimol/B1: 2.95803
• Sterimol/B2: 2.95842
• Sterimol/B3: 3.59679
• Sterimol/B4: 3.64621
• Sterimol/L: 9.41814

Surface and Volume Properties

• Accessible surface: 301.601
• Positive charged surface: 135.286
• Negative charged surface: 166.315
• Volume: 116.5
• Hydrophobic surface: 128.315
• Hydrophilic surface: 173.286

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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