NCID-ZINC01592153

MMsINC code: MMs02246726

• Type: Neutral
• Formula: C₉H₇NO₂
• SMILES: OC(=O)Cc1ccc(cc1)C#N
• InChI: InChI=1/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12)

Potential Energy
Epot(MMFF94)=28.2995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.16 g/mol
• logS: -1.76668
• SlogP: 1.18535
• Reactive groups: 0

Topological Properties

• Globularity: 0.0887092
• Sterimol/B1: 2.42911
• Sterimol/B2: 2.51884
• Sterimol/B3: 3.6379
• Sterimol/B4: 4.83084
• Sterimol/L: 12.5476

Surface and Volume Properties

• Accessible surface: 351.51
• Positive charged surface: 193.978
• Negative charged surface: 157.533
• Volume: 154
• Hydrophobic surface: 177.731
• Hydrophilic surface: 173.779

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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