ACROSORGANICS-ZINC00896722

MMsINC code: MMs00008205

• Type: Neutral
• Formula: C₈H₈O
• SMILES: O=Cc1cc(ccc1)C
• InChI: InChI=1/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3

Potential Energy
Epot(MMFF94)=26.4371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.151 g/mol
• logS: -1.86491
• SlogP: 1.80752
• Reactive groups: 1

Topological Properties

• Globularity: 0.022627
• Sterimol/B1: 2.10336
• Sterimol/B2: 2.51218
• Sterimol/B3: 2.97279
• Sterimol/B4: 5.16607
• Sterimol/L: 10.0015

Surface and Volume Properties

• Accessible surface: 305.033
• Positive charged surface: 177.968
• Negative charged surface: 127.064
• Volume: 129.5
• Hydrophobic surface: 243.381
• Hydrophilic surface: 61.652

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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