AURORAFEINCHEMIE-ZINC00139498

MMsINC code: MMs00445988

• Type: Neutral
• Formula: C₉H₉NO₂
• SMILES: O=C(N)\C=C(/O)\c1ccccc1
• InChI: InChI=1/C9H9NO2/c10-9(12)6-8(11)7-4-2-1-3-5-7/h1-6,11H,(H2,10,12)/b8-6-

Potential Energy
Epot(MMFF94)=21.1088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 163.176 g/mol
• logS: -1.8169
• SlogP: 1.0708
• Reactive groups: 1

Topological Properties

• Globularity: 0.000610968
• Sterimol/B1: 2.09804
• Sterimol/B2: 2.22719
• Sterimol/B3: 3.48984
• Sterimol/B4: 4.29408
• Sterimol/L: 12.1356

Surface and Volume Properties

• Accessible surface: 354.796
• Positive charged surface: 202.424
• Negative charged surface: 152.372
• Volume: 155.5
• Hydrophobic surface: 218.565
• Hydrophilic surface: 136.231

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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