PUBCHEM-ZINC04831030

MMsINC code: MMs03176898

• Type: Neutral
• Formula: C₇H₁₀O₃
• SMILES: O1C2CCCCC12C(O)=O
• InChI: InChI=1/C7H10O3/c8-6(9)7-4-2-1-3-5(7)10-7/h5H,1-4H2,(H,8,9)/t5-,7+/m1/s1

Potential Energy
Epot(MMFF94)=12.4081 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.154 g/mol
• logS: -0.83378
• SlogP: 0.7826
• Reactive groups: 1

Topological Properties

• Globularity: 0.156958
• Sterimol/B1: 2.49982
• Sterimol/B2: 3.57633
• Sterimol/B3: 3.83687
• Sterimol/B4: 3.91633
• Sterimol/L: 9.89713

Surface and Volume Properties

• Accessible surface: 309.824
• Positive charged surface: 200.949
• Negative charged surface: 108.874
• Volume: 132.625
• Hydrophobic surface: 195.079
• Hydrophilic surface: 114.745

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1