OAKWOOD-ZINC02391915

MMsINC code: MMs02543706

• Type: Ionized
• Formula: C₆H₉O₂-
• SMILES: O=C([O-])CCC1CC1
• InChI: InChI=1/C6H10O2/c7-6(8)4-3-5-1-2-5/h5H,1-4H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=12.5272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.136 g/mol
• logS: -1.49958
• SlogP: -0.0735
• Reactive groups: 0

Topological Properties

• Globularity: 0.137313
• Sterimol/B1: 2.60258
• Sterimol/B2: 2.99405
• Sterimol/B3: 3.02755
• Sterimol/B4: 3.7047
• Sterimol/L: 10.1823

Surface and Volume Properties

• Accessible surface: 295.921
• Positive charged surface: 179.616
• Negative charged surface: 116.306
• Volume: 116.125
• Hydrophobic surface: 161.247
• Hydrophilic surface: 134.674

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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