ACROSORGANICS-ZINC02037749

MMsINC code: MMs00012598

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

Potential Energy
Epot(MMFF94)=8.26615 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: 0.105648
• Sterimol/B1: 2.80882
• Sterimol/B2: 3.02112
• Sterimol/B3: 3.27131
• Sterimol/B4: 3.80242
• Sterimol/L: 11.3631

Surface and Volume Properties

• Accessible surface: 337.93
• Positive charged surface: 221.532
• Negative charged surface: 116.398
• Volume: 141.25
• Hydrophobic surface: 213.381
• Hydrophilic surface: 124.549

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