ENAMINE-ZINC02169808

MMsINC code: MMs01248338

• Type: Tautomer
• Formula: C₄H₆NO₃-
• SMILES: O=C([O-])C(NC=O)C
• InChI: InChI=1/C4H7NO3/c1-3(4(7)8)5-2-6/h2-3H,1H3,(H,5,6)(H,7,8)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=13.8678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.096 g/mol
• logS: -0.24289
• SlogP: -2.1292
• Reactive groups: 0

Topological Properties

• Globularity: 0.183542
• Sterimol/B1: 2.24418
• Sterimol/B2: 2.55736
• Sterimol/B3: 3.30482
• Sterimol/B4: 5.12086
• Sterimol/L: 8.85734

Surface and Volume Properties

• Accessible surface: 272.052
• Positive charged surface: 155.838
• Negative charged surface: 116.213
• Volume: 102.5
• Hydrophobic surface: 88.9957
• Hydrophilic surface: 183.0563

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