ACROSORGANICS-ZINC00895132

MMsINC code: MMs00008133

• Type: Ionized
• Formula: C₄H₇O₂-
• SMILES: O=C([O-])CCC
• InChI: InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=1.71653 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 87.098 g/mol
• logS: -0.57118
• SlogP: -0.4636
• Reactive groups: 0

Topological Properties

• Globularity: 0.12504
• Sterimol/B1: 2.3725
• Sterimol/B2: 2.37274
• Sterimol/B3: 2.45247
• Sterimol/B4: 3.35089
• Sterimol/L: 8.93178

Surface and Volume Properties

• Accessible surface: 253.095
• Positive charged surface: 153.462
• Negative charged surface: 99.6325
• Volume: 89.75
• Hydrophobic surface: 133.195
• Hydrophilic surface: 119.9

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