PUBCHEM-ZINC06491410

MMsINC code: MMs03765034

• Type: Ionized
• Formula: C₄H₆NO₃-
• SMILES: O=C(N)C(C(=O)[O-])C
• InChI: InChI=1/C4H7NO3/c1-2(3(5)6)4(7)8/h2H,1H3,(H2,5,6)(H,7,8)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=-11.6374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.096 g/mol
• logS: -0.20908
• SlogP: -2.1423
• Reactive groups: 0

Topological Properties

• Globularity: 0.343576
• Sterimol/B1: 2.48155
• Sterimol/B2: 2.56083
• Sterimol/B3: 3.54317
• Sterimol/B4: 4.69328
• Sterimol/L: 7.88258

Surface and Volume Properties

• Accessible surface: 263.912
• Positive charged surface: 138.65
• Negative charged surface: 125.262
• Volume: 98.5
• Hydrophobic surface: 72.3606
• Hydrophilic surface: 191.5514

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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