ASINEX-ZINC04342584

MMsINC code: MMs00326281

• Type: Neutral
• Formula: C₆H₁₀O₃
• SMILES: O1CCCC1(C(O)=O)C
• InChI: InChI=1/C6H10O3/c1-6(5(7)8)3-2-4-9-6/h2-4H2,1H3,(H,7,8)/t6-/m1/s1

Potential Energy
Epot(MMFF94)=29.1092 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.143 g/mol
• logS: -0.60861
• SlogP: 0.6401
• Reactive groups: 0

Topological Properties

• Globularity: 0.360864
• Sterimol/B1: 2.09362
• Sterimol/B2: 3.06905
• Sterimol/B3: 3.50437
• Sterimol/B4: 4.8669
• Sterimol/L: 8.74589

Surface and Volume Properties

• Accessible surface: 300.047
• Positive charged surface: 207.551
• Negative charged surface: 92.4952
• Volume: 123.625
• Hydrophobic surface: 183.909
• Hydrophilic surface: 116.138

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