IFLAB-ZINC00144168

MMsINC code: MMs01975297

• Type: Neutral
• Formula: C₇H₉O₂+
• SMILES: [O+]1=C(CC(=O)C=C1C)C
• InChI: InChI=1/C7H9O2/c1-5-3-7(8)4-6(2)9-5/h3H,4H2,1-2H3/q+1

Potential Energy
Epot(MMFF94)=7.66641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.147 g/mol
• logS: -1.02197
• SlogP: 0.9877
• Reactive groups: 1

Topological Properties

• Globularity: 0.0653648
• Sterimol/B1: 2.42738
• Sterimol/B2: 2.51204
• Sterimol/B3: 2.51274
• Sterimol/B4: 6.04891
• Sterimol/L: 9.31449

Surface and Volume Properties

• Accessible surface: 313.157
• Positive charged surface: 200.817
• Negative charged surface: 112.34
• Volume: 126
• Hydrophobic surface: 243.6
• Hydrophilic surface: 69.557

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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