ACROSORGANICS-ZINC01766068

MMsINC code: MMs00011926

• Type: Ionized
• Formula: C₅H₇O₂-
• SMILES: O=C([O-])C1CC1C
• InChI: InChI=1/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)/p-1/t3-,4+/m0/s1

Potential Energy
Epot(MMFF94)=17.6268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.109 g/mol
• logS: -0.67091
• SlogP: -0.6077
• Reactive groups: 0

Topological Properties

• Globularity: 0.373971
• Sterimol/B1: 2.82092
• Sterimol/B2: 3.05234
• Sterimol/B3: 3.31694
• Sterimol/B4: 4.35415
• Sterimol/L: 7.98333

Surface and Volume Properties

• Accessible surface: 263.807
• Positive charged surface: 146.486
• Negative charged surface: 117.321
• Volume: 99.75
• Hydrophobic surface: 156.336
• Hydrophilic surface: 107.471

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1