ACROSORGANICS-ZINC06662266

MMsINC code: MMs00019112

• Type: Neutral
• Formula: C₁₁H₁₂O₂
• SMILES: O=C(\C=C(/O)\C)Cc1ccccc1
• InChI: InChI=1/C11H12O2/c1-9(12)7-11(13)8-10-5-3-2-4-6-10/h2-7,12H,8H2,1H3/b9-7-

Potential Energy
Epot(MMFF94)=38.5799 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.215 g/mol
• logS: -1.93852
• SlogP: 2.25997
• Reactive groups: 1

Topological Properties

• Globularity: 0.0923972
• Sterimol/B1: 3.08183
• Sterimol/B2: 3.65179
• Sterimol/B3: 3.66407
• Sterimol/B4: 3.70969
• Sterimol/L: 13.2531

Surface and Volume Properties

• Accessible surface: 397.544
• Positive charged surface: 230.427
• Negative charged surface: 167.118
• Volume: 182.25
• Hydrophobic surface: 343.105
• Hydrophilic surface: 54.439

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