ENAMINE-ZINC02087436

MMsINC code: MMs01247918

• Type: Tautomer
• Formula: C₆H₁₁N₂O₃-
• SMILES: O=C([O-])CCCCNC(=O)N
• InChI: InChI=1/C6H12N2O3/c7-6(11)8-4-2-1-3-5(9)10/h1-4H2,(H,9,10)(H3,7,8,11)/p-1

Potential Energy
Epot(MMFF94)=-32.3766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.165 g/mol
• logS: -0.25207
• SlogP: -1.4251
• Reactive groups: 0

Topological Properties

• Globularity: 0.0319112
• Sterimol/B1: 2.3728
• Sterimol/B2: 2.37437
• Sterimol/B3: 2.96357
• Sterimol/B4: 3.19179
• Sterimol/L: 13.6167

Surface and Volume Properties

• Accessible surface: 365.713
• Positive charged surface: 238.865
• Negative charged surface: 126.848
• Volume: 148.625
• Hydrophobic surface: 133.41
• Hydrophilic surface: 232.303

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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