ACROSORGANICS-ZINC03008621

MMsINC code: MMs00014966

• Type: Ionized
• Formula: C₈H₁₅O₂-
• SMILES: O=C([O-])C(CCC)CCC
• InChI: InChI=1/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=7.25766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.206 g/mol
• logS: -2.31861
• SlogP: 0.9527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0885295
• Sterimol/B1: 2.49459
• Sterimol/B2: 2.9505
• Sterimol/B3: 3.47065
• Sterimol/B4: 5.12542
• Sterimol/L: 12.3306

Surface and Volume Properties

• Accessible surface: 362.331
• Positive charged surface: 241.352
• Negative charged surface: 120.979
• Volume: 157.625
• Hydrophobic surface: 249.715
• Hydrophilic surface: 112.616

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