PUBCHEM-ZINC02508027

MMsINC code: MMs02890691

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

Potential Energy
Epot(MMFF94)=9.06879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.199 g/mol
• logS: -1.68694
• SlogP: 0.0259
• Reactive groups: 1

Topological Properties

• Globularity: 0.0547215
• Sterimol/B1: 2.72069
• Sterimol/B2: 3.36492
• Sterimol/B3: 3.70567
• Sterimol/B4: 3.83302
• Sterimol/L: 14.3714

Surface and Volume Properties

• Accessible surface: 419.158
• Positive charged surface: 259.893
• Negative charged surface: 159.265
• Volume: 183.625
• Hydrophobic surface: 243.523
• Hydrophilic surface: 175.635

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