NCID-ZINC01747120

MMsINC code: MMs02361063

• Type: Neutral
• Formula: C₇H₁₂O₂
• SMILES: OC(=O)\C=C\C(C)(C)C
• InChI: InChI=1/C7H12O2/c1-7(2,3)5-4-6(8)9/h4-5H,1-3H3,(H,8,9)/b5-4+

Potential Energy
Epot(MMFF94)=19.3021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.171 g/mol
• logS: -1.95867
• SlogP: 1.6733
• Reactive groups: 0

Topological Properties

• Globularity: 0.211685
• Sterimol/B1: 1.969
• Sterimol/B2: 3.62337
• Sterimol/B3: 3.62494
• Sterimol/B4: 4.7574
• Sterimol/L: 10.2921

Surface and Volume Properties

• Accessible surface: 327.292
• Positive charged surface: 205.296
• Negative charged surface: 121.995
• Volume: 137.5
• Hydrophobic surface: 164.295
• Hydrophilic surface: 162.997

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