NCID-ZINC01765584

MMsINC code: MMs02369513

• Type: Ionized
• Formula: C₇H₁₁O₂-
• SMILES: O=C([O-])/C(=C/CC)/CC
• InChI: InChI=1/C7H12O2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/p-1/b6-5+

Potential Energy
Epot(MMFF94)=6.70997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.163 g/mol
• logS: -1.72085
• SlogP: 0.4827
• Reactive groups: 0

Topological Properties

• Globularity: 0.178428
• Sterimol/B1: 2.31904
• Sterimol/B2: 3.48264
• Sterimol/B3: 3.60752
• Sterimol/B4: 5.17454
• Sterimol/L: 9.53643

Surface and Volume Properties

• Accessible surface: 323.473
• Positive charged surface: 194.713
• Negative charged surface: 128.759
• Volume: 137.5
• Hydrophobic surface: 186.515
• Hydrophilic surface: 136.958

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