PUBCHEM-ZINC02508027

MMsINC code: MMs02890690

• Type: Neutral
• Formula: C₉H₁₄O₄
• 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)

Potential Energy
Epot(MMFF94)=7.48447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.207 g/mol
• logS: -1.42649
• SlogP: 1.3606
• Reactive groups: 1

Topological Properties

• Globularity: 0.0546606
• Sterimol/B1: 3.01982
• Sterimol/B2: 3.063
• Sterimol/B3: 3.96621
• Sterimol/B4: 4.16357
• Sterimol/L: 14.2999

Surface and Volume Properties

• Accessible surface: 423.706
• Positive charged surface: 285.92
• Negative charged surface: 137.786
• Volume: 185.125
• Hydrophobic surface: 243.929
• Hydrophilic surface: 179.777

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