PEAKDALE-ZINC00153798

MMsINC code: MMs02609051

• Type: Neutral
• Formula: C₉H₈O₂
• SMILES: O=CC(C=O)c1ccccc1
• InChI: InChI=1/C9H8O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-7,9H

Potential Energy
Epot(MMFF94)=33.7752 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.161 g/mol
• logS: -1.35957
• SlogP: 1.168
• Reactive groups: 1

Topological Properties

• Globularity: 0.186133
• Sterimol/B1: 3.56687
• Sterimol/B2: 3.77081
• Sterimol/B3: 3.7714
• Sterimol/B4: 4.00205
• Sterimol/L: 9.71778

Surface and Volume Properties

• Accessible surface: 333.97
• Positive charged surface: 171.794
• Negative charged surface: 162.176
• Volume: 146.25
• Hydrophobic surface: 218.678
• Hydrophilic surface: 115.292

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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