ACROSORGANICS-ZINC01587860

MMsINC code: MMs00009641

• Type: Ionized
• Formula: C₄H₅O₂-
• SMILES: O=C([O-])C1CC1
• InChI: InChI=1/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=14.9999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 85.082 g/mol
• logS: -0.15569
• SlogP: -0.8537
• Reactive groups: 0

Topological Properties

• Globularity: 0.309314
• Sterimol/B1: 2.18921
• Sterimol/B2: 2.39819
• Sterimol/B3: 3.3264
• Sterimol/B4: 3.68679
• Sterimol/L: 7.05238

Surface and Volume Properties

• Accessible surface: 237.451
• Positive charged surface: 119.386
• Negative charged surface: 118.066
• Volume: 81
• Hydrophobic surface: 100.421
• Hydrophilic surface: 137.03

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