ACROSORGANICS-ZINC02039800

MMsINC code: MMs00012657

• Type: Ionized
• Formula: C₈H₁₅O₂-
• SMILES: O=C([O-])C(CCCCC)C
• InChI: InChI=1/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=8.0749 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: 0.0779464
• Sterimol/B1: 2.81868
• Sterimol/B2: 3.05626
• Sterimol/B3: 3.49496
• Sterimol/B4: 3.665
• Sterimol/L: 12.5889

Surface and Volume Properties

• Accessible surface: 372.294
• Positive charged surface: 251.469
• Negative charged surface: 120.825
• Volume: 158.875
• Hydrophobic surface: 248.856
• Hydrophilic surface: 123.438

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