ACROSORGANICS-ZINC00158741

MMsINC code: MMs00005845

• Type: Neutral
• Formula: C₉H₇NO₂
• SMILES: OC(=O)c1c2c([nH]c1)cccc2
• InChI: InChI=1/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)

Potential Energy
Epot(MMFF94)=19.7958 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.16 g/mol
• logS: -1.64418
• SlogP: 1.8661
• Reactive groups: 0

Topological Properties

• Globularity: 1.55536e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09846
• Sterimol/B3: 2.42138
• Sterimol/B4: 5.69406
• Sterimol/L: 11.1869

Surface and Volume Properties

• Accessible surface: 336.178
• Positive charged surface: 175.689
• Negative charged surface: 154.646
• Volume: 150.375
• Hydrophobic surface: 193.726
• Hydrophilic surface: 142.452

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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