PUBCHEM-ZINC01845023

MMsINC code: MMs02823523

• Type: Ionized
• Formula: C₉H₁₅O₂-
• SMILES: O=C([O-])C1CC(C1)(CC)CC
• InChI: InChI=1/C9H16O2/c1-3-9(4-2)5-7(6-9)8(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=17.5739 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.217 g/mol
• logS: -2.73179
• SlogP: 0.9527
• Reactive groups: 0

Topological Properties

• Globularity: 0.250322
• Sterimol/B1: 2.25285
• Sterimol/B2: 3.21521
• Sterimol/B3: 3.42626
• Sterimol/B4: 5.932
• Sterimol/L: 9.9

Surface and Volume Properties

• Accessible surface: 356.257
• Positive charged surface: 160.925
• Negative charged surface: 118.911
• Volume: 169.875
• Hydrophobic surface: 228.474
• Hydrophilic surface: 127.783

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