ACROSORGANICS-ZINC00388750

MMsINC code: MMs00007125

• Type: Neutral
• Formula: C₆H₉NO
• SMILES: OCCn1cccc1
• InChI: InChI=1/C6H9NO/c8-6-5-7-3-1-2-4-7/h1-4,8H,5-6H2

Potential Energy
Epot(MMFF94)=10.7425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.144 g/mol
• logS: 0.48043
• SlogP: 0.7468
• Reactive groups: 0

Topological Properties

• Globularity: 0.109147
• Sterimol/B1: 2.29513
• Sterimol/B2: 2.91298
• Sterimol/B3: 3.1032
• Sterimol/B4: 4.32248
• Sterimol/L: 9.92569

Surface and Volume Properties

• Accessible surface: 300.24
• Positive charged surface: 199.995
• Negative charged surface: 100.245
• Volume: 121.5
• Hydrophobic surface: 214.433
• Hydrophilic surface: 85.807

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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