ENAMINE-ZINC04218505

MMsINC code: MMs01535458

• Type: Neutral
• Formula: C₆H₁₂O₃
• SMILES: OC(CCCC(O)=O)C
• InChI: InChI=1/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=0.770562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.159 g/mol
• logS: 0.00349
• SlogP: 0.6221
• Reactive groups: 0

Topological Properties

• Globularity: 0.0662097
• Sterimol/B1: 2.43865
• Sterimol/B2: 2.60754
• Sterimol/B3: 2.77463
• Sterimol/B4: 3.82322
• Sterimol/L: 11.885

Surface and Volume Properties

• Accessible surface: 333.037
• Positive charged surface: 237.37
• Negative charged surface: 95.667
• Volume: 134
• Hydrophobic surface: 168.161
• Hydrophilic surface: 164.876

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