NCID-ZINC01764683

MMsINC code: MMs02369106

• Type: Ionized
• Formula: C₉H₁₃O₂-
• SMILES: O=C([O-])C=1CCC(C)(C)C=1C
• InChI: InChI=1/C9H14O2/c1-6-7(8(10)11)4-5-9(6,2)3/h4-5H2,1-3H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=24.872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.201 g/mol
• logS: -2.46443
• SlogP: 0.8728
• Reactive groups: 0

Topological Properties

• Globularity: 0.324133
• Sterimol/B1: 1.969
• Sterimol/B2: 3.47205
• Sterimol/B3: 3.61824
• Sterimol/B4: 5.99472
• Sterimol/L: 9.79175

Surface and Volume Properties

• Accessible surface: 341.176
• Positive charged surface: 213.438
• Negative charged surface: 127.739
• Volume: 160.875
• Hydrophobic surface: 223.465
• Hydrophilic surface: 117.711

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