NCID-ZINC01669214

MMsINC code: MMs02305340

• Type: Ionized
• Formula: C₇H₁₁O₂-
• SMILES: O=C([O-])C(CC=C)CC
• InChI: InChI=1/C7H12O2/c1-3-5-6(4-2)7(8)9/h3,6H,1,4-5H2,2H3,(H,8,9)/p-1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=10.0475 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.163 g/mol
• logS: -1.45079
• SlogP: 0.3386
• Reactive groups: 0

Topological Properties

• Globularity: 0.157539
• Sterimol/B1: 2.32407
• Sterimol/B2: 2.56629
• Sterimol/B3: 3.45533
• Sterimol/B4: 5.20008
• Sterimol/L: 9.84146

Surface and Volume Properties

• Accessible surface: 325.108
• Positive charged surface: 182.191
• Negative charged surface: 142.918
• Volume: 138.5
• Hydrophobic surface: 182.061
• Hydrophilic surface: 143.047

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1