PUBCHEM-ZINC05649318

MMsINC code: MMs03335401

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=8.29206 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: 0.1409
• Sterimol/B1: 2.88064
• Sterimol/B2: 2.95651
• Sterimol/B3: 3.07775
• Sterimol/B4: 5.31604
• Sterimol/L: 10.3503

Surface and Volume Properties

• Accessible surface: 329.633
• Positive charged surface: 212.88
• Negative charged surface: 116.753
• Volume: 143.375
• Hydrophobic surface: 213.431
• Hydrophilic surface: 116.202

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