ACROSORGANICS-ZINC00492720

MMsINC code: MMs00008006

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

Potential Energy
Epot(MMFF94)=36.9176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.203 g/mol
• logS: -1.77423
• SlogP: 2.0869
• Reactive groups: 0

Topological Properties

• Globularity: 0.0167559
• Sterimol/B1: 2.51524
• Sterimol/B2: 2.53267
• Sterimol/B3: 3.73117
• Sterimol/B4: 4.02421
• Sterimol/L: 13.3778

Surface and Volume Properties

• Accessible surface: 388.485
• Positive charged surface: 219.81
• Negative charged surface: 168.675
• Volume: 175.25
• Hydrophobic surface: 314.355
• Hydrophilic surface: 74.13

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