NCID-ZINC01557705

MMsINC code: MMs02220836

• Type: Ionized
• Formula: C₉H₁₃O₄-
• SMILES: O=C(CC(=O)C)CCCCC(=O)[O-]
• InChI: InChI=1/C9H14O4/c1-7(10)6-8(11)4-2-3-5-9(12)13/h2-6H2,1H3,(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=4.61306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.199 g/mol
• logS: -0.56619
• SlogP: -0.1551
• Reactive groups: 1

Topological Properties

• Globularity: 0.046035
• Sterimol/B1: 2.36303
• Sterimol/B2: 2.46958
• Sterimol/B3: 3.69069
• Sterimol/B4: 4.03688
• Sterimol/L: 14.7819

Surface and Volume Properties

• Accessible surface: 412.181
• Positive charged surface: 241.12
• Negative charged surface: 171.061
• Volume: 180.375
• Hydrophobic surface: 239.968
• Hydrophilic surface: 172.213

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