ENAMINE-ZINC01866956

MMsINC code: MMs01245146

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=13.8681 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: 0.183495
• Sterimol/B1: 2.24501
• Sterimol/B2: 2.55616
• Sterimol/B3: 3.30519
• Sterimol/B4: 5.12037
• Sterimol/L: 8.85788

Surface and Volume Properties

• Accessible surface: 270.148
• Positive charged surface: 154.767
• Negative charged surface: 115.382
• Volume: 102.5
• Hydrophobic surface: 89.6883
• Hydrophilic surface: 180.4597

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