NCID-ZINC01574412

MMsINC code: MMs02233599

• Type: Ionized
• Formula: C₈H₁₀NO₂-
• SMILES: O=C([O-])CCCc1[nH]ccc1
• InChI: InChI=1/C8H11NO2/c10-8(11)5-1-3-7-4-2-6-9-7/h2,4,6,9H,1,3,5H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=6.53175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.173 g/mol
• logS: -0.35603
• SlogP: 0.08727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0894871
• Sterimol/B1: 2.85075
• Sterimol/B2: 3.30281
• Sterimol/B3: 3.63363
• Sterimol/B4: 3.71797
• Sterimol/L: 12.4639

Surface and Volume Properties

• Accessible surface: 354.869
• Positive charged surface: 204.408
• Negative charged surface: 150.461
• Volume: 151.625
• Hydrophobic surface: 204.521
• Hydrophilic surface: 150.348

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• 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