ACROSORGANICS-ZINC02033564

MMsINC code: MMs00012499

• Type: Neutral
• Formula: C₆H₁₂O₃
• SMILES: OC(CCCC)C(O)=O
• InChI: InChI=1/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

Potential Energy
Epot(MMFF94)=9.42791 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.159 g/mol
• logS: -0.94326
• SlogP: 0.6221
• Reactive groups: 0

Topological Properties

• Globularity: 0.0910922
• Sterimol/B1: 2.90861
• Sterimol/B2: 3.09479
• Sterimol/B3: 3.11306
• Sterimol/B4: 3.67076
• Sterimol/L: 11.0977

Surface and Volume Properties

• Accessible surface: 329.461
• Positive charged surface: 227.85
• Negative charged surface: 101.61
• Volume: 135
• Hydrophobic surface: 169.667
• Hydrophilic surface: 159.794

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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