PUBCHEM-ZINC05131906

MMsINC code: MMs03206826

• Type: Neutral
• Formula: C₈H₈NO₈-3
• SMILES: O=C([O-])C([NH2+]C(CC(=O)[O-])C(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t3-,4+

Potential Energy
Epot(MMFF94)=35.5469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.151 g/mol
• logS: -0.12209
• SlogP: -7.9332
• Reactive groups: 0

Topological Properties

• Globularity: 0.320068
• Sterimol/B1: 3.53314
• Sterimol/B2: 3.83546
• Sterimol/B3: 4.5764
• Sterimol/B4: 4.9796
• Sterimol/L: 11.1087

Surface and Volume Properties

• Accessible surface: 385.823
• Positive charged surface: 143.183
• Negative charged surface: 242.639
• Volume: 183.75
• Hydrophobic surface: 73.762
• Hydrophilic surface: 312.061

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 8
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0