ENAMINE-ZINC03888445

MMsINC code: MMs01529465

• Type: Neutral
• Formula: C₁₀H₁₀O₂
• SMILES: O=C(CC=O)c1ccc(cc1)C
• InChI: InChI=1/C10H10O2/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5,7H,6H2,1H3

Potential Energy
Epot(MMFF94)=29.0079 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.188 g/mol
• logS: -2.07818
• SlogP: 1.76672
• Reactive groups: 1

Topological Properties

• Globularity: 0.0244168
• Sterimol/B1: 2.51179
• Sterimol/B2: 2.56123
• Sterimol/B3: 3.32796
• Sterimol/B4: 4.25651
• Sterimol/L: 12.5487

Surface and Volume Properties

• Accessible surface: 363.87
• Positive charged surface: 205.683
• Negative charged surface: 158.187
• Volume: 163.875
• Hydrophobic surface: 268.185
• Hydrophilic surface: 95.685

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