PUBCHEM-ZINC01529717

MMsINC code: MMs02813018

• Type: Ionized
• Formula: C₆H₈NO₄-
• SMILES: O=C(CCC(=O)NC)C(=O)[O-]
• InChI: InChI=1/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=23.0433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.133 g/mol
• logS: -0.11459
• SlogP: -2.1684
• Reactive groups: 0

Topological Properties

• Globularity: 0.0319812
• Sterimol/B1: 2.37925
• Sterimol/B2: 2.37936
• Sterimol/B3: 3.168
• Sterimol/B4: 3.59702
• Sterimol/L: 12.6531

Surface and Volume Properties

• Accessible surface: 343.273
• Positive charged surface: 214.274
• Negative charged surface: 128.999
• Volume: 137.625
• Hydrophobic surface: 152.76
• Hydrophilic surface: 190.513

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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