NCID-ZINC01673554

MMsINC code: MMs02309404

• Type: Ionized
• Formula: C₉H₇NO₅-2
• SMILES: O=C1C=C(N(CC)C(=C1)C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C9H9NO5/c1-2-10-6(8(12)13)3-5(11)4-7(10)9(14)15/h3-4H,2H2,1H3,(H,12,13)(H,14,15)/p-2

Potential Energy
Epot(MMFF94)=60.587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 209.157 g/mol
• logS: -1.95115
• SlogP: -2.8414
• Reactive groups: 1

Topological Properties

• Globularity: 0.149105
• Sterimol/B1: 2.10317
• Sterimol/B2: 3.75455
• Sterimol/B3: 5.14638
• Sterimol/B4: 5.14674
• Sterimol/L: 10.4936

Surface and Volume Properties

• Accessible surface: 363.092
• Positive charged surface: 147.887
• Negative charged surface: 215.205
• Volume: 175.25
• Hydrophobic surface: 138.307
• Hydrophilic surface: 224.785

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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