PUBCHEM-ZINC05114116

MMsINC code: MMs03202194

• Type: Neutral
• Formula: C₁₀H₁₂O₂
• SMILES: O=C1CC(=O)C=C1CC=C(C)C
• InChI: InChI=1/C10H12O2/c1-7(2)3-4-8-5-9(11)6-10(8)12/h3,5H,4,6H2,1-2H3

Potential Energy
Epot(MMFF94)=15.8798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.204 g/mol
• logS: -2.46526
• SlogP: 1.811
• Reactive groups: 1

Topological Properties

• Globularity: 0.164546
• Sterimol/B1: 2.56883
• Sterimol/B2: 3.04092
• Sterimol/B3: 3.97318
• Sterimol/B4: 4.38661
• Sterimol/L: 11.5251

Surface and Volume Properties

• Accessible surface: 374.995
• Positive charged surface: 223.049
• Negative charged surface: 151.946
• Volume: 170.25
• Hydrophobic surface: 272.817
• Hydrophilic surface: 102.178

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