NANOSIN-ZINC00134528

MMsINC code: MMs02190079

• Type: Neutral
• Formula: C₅H₆O₄
• SMILES: OC(=O)C1CC1C(O)=O
• InChI: InChI=1/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)/t2-,3+

Potential Energy
Epot(MMFF94)=0.376685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.099 g/mol
• logS: 0.55421
• SlogP: -0.2083
• Reactive groups: 0

Topological Properties

• Globularity: 0.239391
• Sterimol/B1: 2.46102
• Sterimol/B2: 2.56063
• Sterimol/B3: 3.586
• Sterimol/B4: 4.92217
• Sterimol/L: 8.6038

Surface and Volume Properties

• Accessible surface: 285.043
• Positive charged surface: 163.91
• Negative charged surface: 121.133
• Volume: 109.625
• Hydrophobic surface: 90.1762
• Hydrophilic surface: 194.8668

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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