NCID-ZINC05133348

MMsINC code: MMs02444458

• Type: Ionized
• Formula: C₈H₁₀NO₃-
• SMILES: O=C(N)C1CC=CCC1C(=O)[O-]
• InChI: InChI=1/C8H11NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H2,9,10)(H,11,12)/p-1/t5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=-10.7208 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.172 g/mol
• logS: -0.05685
• SlogP: -1.196
• Reactive groups: 0

Topological Properties

• Globularity: 0.327737
• Sterimol/B1: 2.51418
• Sterimol/B2: 2.96181
• Sterimol/B3: 3.84763
• Sterimol/B4: 5.56963
• Sterimol/L: 9.21509

Surface and Volume Properties

• Accessible surface: 332.793
• Positive charged surface: 200.745
• Negative charged surface: 132.048
• Volume: 151
• Hydrophobic surface: 150.054
• Hydrophilic surface: 182.739

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1