PUBCHEM-ZINC05132498

MMsINC code: MMs03207453

• Type: Ionized
• Formula: C₆H₈NO₃-
• SMILES: O=C(N\C(=C/C)\C(=O)[O-])C
• InChI: InChI=1/C6H9NO3/c1-3-5(6(9)10)7-4(2)8/h3H,1-2H3,(H,7,8)(H,9,10)/p-1/b5-3-

Potential Energy
Epot(MMFF94)=33.3133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.134 g/mol
• logS: -0.60549
• SlogP: -1.2238
• Reactive groups: 0

Topological Properties

• Globularity: 0.0710441
• Sterimol/B1: 2.16407
• Sterimol/B2: 2.95695
• Sterimol/B3: 2.96033
• Sterimol/B4: 5.90544
• Sterimol/L: 9.65951

Surface and Volume Properties

• Accessible surface: 327.863
• Positive charged surface: 160.553
• Negative charged surface: 167.31
• Volume: 131.875
• Hydrophobic surface: 188.155
• Hydrophilic surface: 139.708

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