CHEMBLOCK-ZINC01301233

MMsINC code: MMs00518140

• Type: Ionized
• Formula: C₉H₆NO₂-
• SMILES: O=C([O-])c1ccccc1CC#N
• InChI: InChI=1/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=33.1344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.152 g/mol
• logS: -2.02713
• SlogP: 0.116154
• Reactive groups: 0

Topological Properties

• Globularity: 0.100463
• Sterimol/B1: 2.55128
• Sterimol/B2: 2.61869
• Sterimol/B3: 3.65908
• Sterimol/B4: 6.51152
• Sterimol/L: 10.1377

Surface and Volume Properties

• Accessible surface: 338.195
• Positive charged surface: 156.737
• Negative charged surface: 181.457
• Volume: 152
• Hydrophobic surface: 190.565
• Hydrophilic surface: 147.63

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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