NCID-ZINC00404130

MMsINC code: MMs02216670

• Type: Neutral
• Formula: C₆H₈O₃
• SMILES: O=C1CC(CC1)C(O)=O
• InChI: InChI=1/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=2.87899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.127 g/mol
• logS: 0.21134
• SlogP: 0.4402
• Reactive groups: 0

Topological Properties

• Globularity: 0.145165
• Sterimol/B1: 2.33442
• Sterimol/B2: 2.68691
• Sterimol/B3: 3.06014
• Sterimol/B4: 4.80315
• Sterimol/L: 9.25226

Surface and Volume Properties

• Accessible surface: 291.276
• Positive charged surface: 180.503
• Negative charged surface: 110.774
• Volume: 118
• Hydrophobic surface: 150.578
• Hydrophilic surface: 140.698

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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