NCID-ZINC05085437

MMsINC code: MMs02438832

• Type: Neutral
• Formula: C₆H₁₂O₃
• SMILES: O(C(CCC(O)=O)C)C
• InChI: InChI=1/C6H12O3/c1-5(9-2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1

Potential Energy
Epot(MMFF94)=5.43321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.159 g/mol
• logS: -0.13992
• SlogP: 0.8861
• Reactive groups: 0

Topological Properties

• Globularity: 0.0796518
• Sterimol/B1: 2.27325
• Sterimol/B2: 2.64722
• Sterimol/B3: 2.72005
• Sterimol/B4: 5.38588
• Sterimol/L: 10.7527

Surface and Volume Properties

• Accessible surface: 328.468
• Positive charged surface: 245.62
• Negative charged surface: 82.8484
• Volume: 136.25
• Hydrophobic surface: 202.69
• Hydrophilic surface: 125.778

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