MICROSOURCE-ZINC03873368

MMsINC code: MMs02188217

• Type: Ionized
• Formula: C₇H₉O₄-
• SMILES: O=C(CC(=O)C)CCC(=O)[O-]
• InChI: InChI=1/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=1.25328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.145 g/mol
• logS: -0.16265
• SlogP: -0.9353
• Reactive groups: 1

Topological Properties

• Globularity: 0.0765489
• Sterimol/B1: 2.36988
• Sterimol/B2: 2.55549
• Sterimol/B3: 3.2755
• Sterimol/B4: 4.18227
• Sterimol/L: 12.1295

Surface and Volume Properties

• Accessible surface: 347.524
• Positive charged surface: 185.959
• Negative charged surface: 161.565
• Volume: 145
• Hydrophobic surface: 176.686
• Hydrophilic surface: 170.838

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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