ACROSORGANICS-ZINC02539604

MMsINC code: MMs00014107

• Type: Ionized
• Formula: C₆H₇O₂-
• SMILES: O=C([O-])CCCC#C
• InChI: InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=4.59352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.12 g/mol
• logS: -1.04454
• SlogP: -0.460192
• Reactive groups: 0

Topological Properties

• Globularity: 0.0634389
• Sterimol/B1: 2.36795
• Sterimol/B2: 2.36927
• Sterimol/B3: 3.15829
• Sterimol/B4: 3.31848
• Sterimol/L: 11.4599

Surface and Volume Properties

• Accessible surface: 302.981
• Positive charged surface: 148.231
• Negative charged surface: 154.75
• Volume: 116.75
• Hydrophobic surface: 188.026
• Hydrophilic surface: 114.955

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