MDPI-ZINC04261451

MMsINC code: MMs02184691

• Type: Neutral
• Formula: C₁₁H₁₂O₂
• SMILES: O=C(CCc1ccccc1)CC=O
• InChI: InChI=1/C11H12O2/c12-9-8-11(13)7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2

Potential Energy
Epot(MMFF94)=20.4291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.215 g/mol
• logS: -1.54765
• SlogP: 1.77727
• Reactive groups: 1

Topological Properties

• Globularity: 0.0664565
• Sterimol/B1: 2.4985
• Sterimol/B2: 3.58169
• Sterimol/B3: 3.61098
• Sterimol/B4: 3.67179
• Sterimol/L: 13.943

Surface and Volume Properties

• Accessible surface: 399.669
• Positive charged surface: 235.427
• Negative charged surface: 164.242
• Volume: 183.125
• Hydrophobic surface: 307.243
• Hydrophilic surface: 92.426

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