PUBCHEM-ZINC05194118

MMsINC code: MMs03222699

• Type: Neutral
• Formula: C₈H₁₂O₄
• 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)

Potential Energy
Epot(MMFF94)=16.8011 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.18 g/mol
• logS: -0.33338
• SlogP: 1.3181
• Reactive groups: 1

Topological Properties

• Globularity: 0.0212654
• Sterimol/B1: 2.37512
• Sterimol/B2: 2.37572
• Sterimol/B3: 2.89652
• Sterimol/B4: 3.41677
• Sterimol/L: 15.4007

Surface and Volume Properties

• Accessible surface: 400.753
• Positive charged surface: 242.631
• Negative charged surface: 158.122
• Volume: 164.875
• Hydrophobic surface: 220.233
• Hydrophilic surface: 180.52

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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