ASINEX-ZINC04204933

MMsINC code: MMs00317628

• Type: Neutral
• Formula: C₆H₉NO₃
• SMILES: O=C1N(CCC1)CC(O)=O
• InChI: InChI=1/C6H9NO3/c8-5-2-1-3-7(5)4-6(9)10/h1-4H2,(H,9,10)

Potential Energy
Epot(MMFF94)=14.1578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.142 g/mol
• logS: 0.11451
• SlogP: -0.3066
• Reactive groups: 0

Topological Properties

• Globularity: 0.155135
• Sterimol/B1: 2.80803
• Sterimol/B2: 3.05688
• Sterimol/B3: 3.16499
• Sterimol/B4: 4.64039
• Sterimol/L: 9.85236

Surface and Volume Properties

• Accessible surface: 315.93
• Positive charged surface: 216.222
• Negative charged surface: 99.7074
• Volume: 131
• Hydrophobic surface: 173.081
• Hydrophilic surface: 142.849

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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