ACROSORGANICS-ZINC01532578

MMsINC code: MMs00009045

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

Potential Energy
Epot(MMFF94)=34.0142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.135 g/mol
• logS: -1.41775
• SlogP: -0.6485
• Reactive groups: 0

Topological Properties

• Globularity: 0.145458
• Sterimol/B1: 2.22871
• Sterimol/B2: 2.56645
• Sterimol/B3: 3.40715
• Sterimol/B4: 4.69951
• Sterimol/L: 10.308

Surface and Volume Properties

• Accessible surface: 309.174
• Positive charged surface: 173.277
• Negative charged surface: 135.897
• Volume: 125.625
• Hydrophobic surface: 144.135
• Hydrophilic surface: 165.039

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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