NCID-ZINC00404131

MMsINC code: MMs02216672

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=2.22785 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: 0.158262
• Sterimol/B1: 2.39444
• Sterimol/B2: 2.54772
• Sterimol/B3: 3.12547
• Sterimol/B4: 4.74535
• Sterimol/L: 9.14907

Surface and Volume Properties

• Accessible surface: 289.917
• Positive charged surface: 181.631
• Negative charged surface: 108.286
• Volume: 116.625
• Hydrophobic surface: 149.89
• Hydrophilic surface: 140.027

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