PUBCHEM-ZINC05854976

MMsINC code: MMs03419097

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

Potential Energy
Epot(MMFF94)=14.6326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.199 g/mol
• logS: -1.19949
• SlogP: -0.1551
• Reactive groups: 1

Topological Properties

• Globularity: 0.0297386
• Sterimol/B1: 2.38226
• Sterimol/B2: 2.38285
• Sterimol/B3: 3.15569
• Sterimol/B4: 3.73488
• Sterimol/L: 15.3706

Surface and Volume Properties

• Accessible surface: 416.325
• Positive charged surface: 252.713
• Negative charged surface: 163.612
• Volume: 181.875
• Hydrophobic surface: 242.517
• Hydrophilic surface: 173.808

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