NCID-ZINC01575049

MMsINC code: MMs02233993

• Type: Neutral
• Formula: C₇H₁₂O₃
• SMILES: OC(=O)CCC(=O)C(C)C
• InChI: InChI=1/C7H12O3/c1-5(2)6(8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)

Potential Energy
Epot(MMFF94)=0.494678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.17 g/mol
• logS: -0.09247
• SlogP: 1.0763
• Reactive groups: 1

Topological Properties

• Globularity: 0.0852199
• Sterimol/B1: 2.35229
• Sterimol/B2: 2.65784
• Sterimol/B3: 3.21901
• Sterimol/B4: 4.60112
• Sterimol/L: 11.8497

Surface and Volume Properties

• Accessible surface: 344.02
• Positive charged surface: 225.78
• Negative charged surface: 118.24
• Volume: 144.75
• Hydrophobic surface: 180.322
• Hydrophilic surface: 163.698

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