ACROSORGANICS-ZINC00901606

MMsINC code: MMs00008288

• Type: Ionized
• Formula: C₅H₃N₂O₄-
• SMILES: O=C1NC(=O)NC=C1C(=O)[O-]
• InChI: InChI=1/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1

Potential Energy
Epot(MMFF94)=-29.0109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.089 g/mol
• logS: -0.67893
• SlogP: -2.5404
• Reactive groups: 0

Topological Properties

• Globularity: 0.0379245
• Sterimol/B1: 2.43998
• Sterimol/B2: 2.73362
• Sterimol/B3: 2.73698
• Sterimol/B4: 5.2673
• Sterimol/L: 9.65659

Surface and Volume Properties

• Accessible surface: 292.523
• Positive charged surface: 123.801
• Negative charged surface: 168.722
• Volume: 115.125
• Hydrophobic surface: 37.1102
• Hydrophilic surface: 255.4128

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