IFLAB-ZINC04243238

MMsINC code: MMs02028387

• Type: Ionized
• Formula: C₆H₈NO₂-
• SMILES: O=C([O-])C12NCC(C1)C2
• InChI: InChI=1/C6H9NO2/c8-5(9)6-1-4(2-6)3-7-6/h4,7H,1-3H2,(H,8,9)/p-1/t4-,6+

Potential Energy
Epot(MMFF94)=49.3599 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.135 g/mol
• logS: -0.39132
• SlogP: -1.5117
• Reactive groups: 0

Topological Properties

• Globularity: 0.421566
• Sterimol/B1: 2.12715
• Sterimol/B2: 3.45375
• Sterimol/B3: 3.52415
• Sterimol/B4: 4.28384
• Sterimol/L: 8.31703

Surface and Volume Properties

• Accessible surface: 282.75
• Positive charged surface: 87.1225
• Negative charged surface: 77.7053
• Volume: 116.25
• Hydrophobic surface: 169.846
• Hydrophilic surface: 112.904

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