PUBCHEM-ZINC01529662

MMsINC code: MMs02812980

• Type: Ionized
• Formula: C₆H₉O₃-
• SMILES: O=C(C(CC)C)C(=O)[O-]
• InChI: InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=34.5393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.135 g/mol
• logS: -1.1043
• SlogP: -0.6485
• Reactive groups: 0

Topological Properties

• Globularity: 0.188015
• Sterimol/B1: 2.90595
• Sterimol/B2: 3.00571
• Sterimol/B3: 3.46746
• Sterimol/B4: 3.82899
• Sterimol/L: 10.2474

Surface and Volume Properties

• Accessible surface: 303.738
• Positive charged surface: 166.654
• Negative charged surface: 137.084
• Volume: 126
• Hydrophobic surface: 142.779
• Hydrophilic surface: 160.959

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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