ACROSORGANICS-ZINC00153584

MMsINC code: MMs00004751

• Type: Neutral
• Formula: C₆H₁₀O₂
• SMILES: OC(=O)\C=C\C(C)C
• InChI: InChI=1/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/b4-3+

Potential Energy
Epot(MMFF94)=2.93819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.144 g/mol
• logS: -1.44345
• SlogP: 1.2832
• Reactive groups: 0

Topological Properties

• Globularity: 0.133087
• Sterimol/B1: 2.37474
• Sterimol/B2: 3.06625
• Sterimol/B3: 3.10073
• Sterimol/B4: 4.87449
• Sterimol/L: 10.2878

Surface and Volume Properties

• Accessible surface: 314.711
• Positive charged surface: 199.465
• Negative charged surface: 115.246
• Volume: 122
• Hydrophobic surface: 162.063
• Hydrophilic surface: 152.648

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