PUBCHEM-ZINC05194118

MMsINC code: MMs03222700

• Type: Ionized
• Formula: C₈H₁₁O₄-
• SMILES: O(C(=O)CCCCC(=O)[O-])C=C
• InChI: InChI=1/C8H12O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2H,1,3-6H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=16.346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.172 g/mol
• logS: -0.59383
• SlogP: -0.0166
• Reactive groups: 1

Topological Properties

• Globularity: 0.0239559
• Sterimol/B1: 2.3691
• Sterimol/B2: 2.38764
• Sterimol/B3: 3.00761
• Sterimol/B4: 3.89529
• Sterimol/L: 15.1367

Surface and Volume Properties

• Accessible surface: 393.26
• Positive charged surface: 217.63
• Negative charged surface: 175.631
• Volume: 166.5
• Hydrophobic surface: 211.443
• Hydrophilic surface: 181.817

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