NCID-ZINC01689749

MMsINC code: MMs02322182

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

Potential Energy
Epot(MMFF94)=8.09919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.135 g/mol
• logS: -0.15115
• SlogP: -0.6485
• Reactive groups: 0

Topological Properties

• Globularity: 0.211579
• Sterimol/B1: 2.05368
• Sterimol/B2: 3.22495
• Sterimol/B3: 3.68812
• Sterimol/B4: 4.85988
• Sterimol/L: 10.2004

Surface and Volume Properties

• Accessible surface: 307.568
• Positive charged surface: 164.002
• Negative charged surface: 143.567
• Volume: 124.125
• Hydrophobic surface: 163.718
• Hydrophilic surface: 143.85

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