PUBCHEM-ZINC05648717

MMsINC code: MMs03335132

• Type: Ionized
• Formula: C₇H₁₃O₂-
• SMILES: O=C([O-])C(CCC)CC
• InChI: InChI=1/C7H14O2/c1-3-5-6(4-2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=8.34948 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.179 g/mol
• logS: -1.80339
• SlogP: 0.5626
• Reactive groups: 0

Topological Properties

• Globularity: 0.127297
• Sterimol/B1: 2.95463
• Sterimol/B2: 2.96749
• Sterimol/B3: 2.97255
• Sterimol/B4: 4.6585
• Sterimol/L: 10.1915

Surface and Volume Properties

• Accessible surface: 332.546
• Positive charged surface: 211.836
• Negative charged surface: 120.71
• Volume: 141.625
• Hydrophobic surface: 214.131
• Hydrophilic surface: 118.415

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