ACROSORGANICS-ZINC00388073

MMsINC code: MMs00006828

• Type: Ionized
• Formula: C₆H₁₁O₂-
• SMILES: O=C([O-])C(CC)CC
• InChI: InChI=1/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=8.49464 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.152 g/mol
• logS: -1.28817
• SlogP: 0.1725
• Reactive groups: 0

Topological Properties

• Globularity: 0.194234
• Sterimol/B1: 2.40408
• Sterimol/B2: 2.68273
• Sterimol/B3: 3.14834
• Sterimol/B4: 5.14925
• Sterimol/L: 9.09175

Surface and Volume Properties

• Accessible surface: 300.3
• Positive charged surface: 184.351
• Negative charged surface: 115.949
• Volume: 124
• Hydrophobic surface: 183.439
• Hydrophilic surface: 116.861

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