NCID-ZINC01685252

MMsINC code: MMs02318466

• Type: Ionized
• Formula: C₈H₁₁O₄-
• SMILES: O=C(CCC(=O)C)CCC(=O)[O-]
• InChI: InChI=1/C8H12O4/c1-6(9)2-3-7(10)4-5-8(11)12/h2-5H2,1H3,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=3.61421 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.172 g/mol
• logS: -0.04457
• SlogP: -0.5452
• Reactive groups: 1

Topological Properties

• Globularity: 0.033936
• Sterimol/B1: 2.38368
• Sterimol/B2: 2.38491
• Sterimol/B3: 3.11012
• Sterimol/B4: 3.72744
• Sterimol/L: 14.0923

Surface and Volume Properties

• Accessible surface: 385.758
• Positive charged surface: 224.09
• Negative charged surface: 161.668
• Volume: 161.125
• Hydrophobic surface: 214.798
• Hydrophilic surface: 170.96

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