NCID-ZINC05179558

MMsINC code: MMs02445976

• Type: Neutral
• Formula: C₆H₁₀O₂
• SMILES: OC(=O)/C(=C\C)/CC
• InChI: InChI=1/C6H10O2/c1-3-5(4-2)6(7)8/h3H,4H2,1-2H3,(H,7,8)/b5-3+

Potential Energy
Epot(MMFF94)=6.71637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.144 g/mol
• logS: -0.94518
• SlogP: 1.4273
• Reactive groups: 0

Topological Properties

• Globularity: 0.158337
• Sterimol/B1: 2.20784
• Sterimol/B2: 2.50799
• Sterimol/B3: 3.37522
• Sterimol/B4: 5.9321
• Sterimol/L: 9.3159

Surface and Volume Properties

• Accessible surface: 294.276
• Positive charged surface: 182.474
• Negative charged surface: 111.802
• Volume: 122
• Hydrophobic surface: 164.623
• Hydrophilic surface: 129.653

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1