ASINEX-ZINC04384427

MMsINC code: MMs00329139

• Type: Ionized
• Formula: C₈H₁₀NO₃-
• SMILES: o1nc(C(C)C)c(C(=O)[O-])c1C
• InChI: InChI=1/C8H11NO3/c1-4(2)7-6(8(10)11)5(3)12-9-7/h4H,1-3H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=6.38279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.172 g/mol
• logS: -1.2914
• SlogP: 0.46992
• Reactive groups: 0

Topological Properties

• Globularity: 0.128422
• Sterimol/B1: 3.01948
• Sterimol/B2: 3.15902
• Sterimol/B3: 3.34521
• Sterimol/B4: 4.80396
• Sterimol/L: 10.4579

Surface and Volume Properties

• Accessible surface: 354.301
• Positive charged surface: 193.727
• Negative charged surface: 160.574
• Volume: 158.25
• Hydrophobic surface: 220.811
• Hydrophilic surface: 133.49

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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