ACROSORGANICS-ZINC01590006

MMsINC code: MMs00009662

• Type: Ionized
• Formula: C₅H₆NO₃-
• SMILES: O=C(NC)\C=C\C(=O)[O-]
• InChI: InChI=1/C5H7NO3/c1-6-4(7)2-3-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/p-1/b3-2+

Potential Energy
Epot(MMFF94)=-8.45627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.107 g/mol
• logS: -0.52522
• SlogP: -1.9615
• Reactive groups: 0

Topological Properties

• Globularity: 0.0168463
• Sterimol/B1: 2.37541
• Sterimol/B2: 2.37993
• Sterimol/B3: 3.31443
• Sterimol/B4: 3.39397
• Sterimol/L: 11.1723

Surface and Volume Properties

• Accessible surface: 301.422
• Positive charged surface: 173.351
• Negative charged surface: 128.071
• Volume: 113.75
• Hydrophobic surface: 130.064
• Hydrophilic surface: 171.358

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