PUBCHEM-ZINC05599728

MMsINC code: MMs03319772

• Type: Neutral
• Formula: C₈H₁₁NO₂
• SMILES: o1c(ccc1C=O)CN(C)C
• InChI: InChI=1/C8H11NO2/c1-9(2)5-7-3-4-8(6-10)11-7/h3-4,6H,5H2,1-2H3

Potential Energy
Epot(MMFF94)=30.3489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.181 g/mol
• logS: -1.16693
• SlogP: 1.4201
• Reactive groups: 1

Topological Properties

• Globularity: 0.079886
• Sterimol/B1: 2.3469
• Sterimol/B2: 2.42926
• Sterimol/B3: 3.67503
• Sterimol/B4: 5.3593
• Sterimol/L: 11.3907

Surface and Volume Properties

• Accessible surface: 356.867
• Positive charged surface: 267.041
• Negative charged surface: 89.8269
• Volume: 156.125
• Hydrophobic surface: 275.195
• Hydrophilic surface: 81.672

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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