MDPI-ZINC01706616

MMsINC code: MMs02175990

• Type: Tautomer
• Formula: C₁₀H₁₁NO₂
• SMILES: O(C(=O)\C=C/Nc1ccccc1)C
• InChI: InChI=1/C10H11NO2/c1-13-10(12)7-8-11-9-5-3-2-4-6-9/h2-8,11H,1H3/b8-7-

Potential Energy
Epot(MMFF94)=49.1016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.203 g/mol
• logS: -1.86208
• SlogP: 1.7852
• Reactive groups: 0

Topological Properties

• Globularity: 0.0084639
• Sterimol/B1: 2.34429
• Sterimol/B2: 2.4792
• Sterimol/B3: 3.27379
• Sterimol/B4: 4.65138
• Sterimol/L: 14.0687

Surface and Volume Properties

• Accessible surface: 390.523
• Positive charged surface: 237.75
• Negative charged surface: 152.773
• Volume: 177.5
• Hydrophobic surface: 348.002
• Hydrophilic surface: 42.521

Pharmacophoric Properties

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