NCID-ZINC01646567

MMsINC code: MMs02287200

• Type: Neutral
• Formula: C₆H₇NO₂
• SMILES: OC(=O)Cc1cc[nH]c1
• InChI: InChI=1/C6H7NO2/c8-6(9)3-5-1-2-7-4-5/h1-2,4,7H,3H2,(H,8,9)

Potential Energy
Epot(MMFF94)=11.9356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.127 g/mol
• logS: 0.14103
• SlogP: 0.64177
• Reactive groups: 0

Topological Properties

• Globularity: 0.12706
• Sterimol/B1: 2.51812
• Sterimol/B2: 2.76446
• Sterimol/B3: 3.39497
• Sterimol/B4: 4.73138
• Sterimol/L: 9.87466

Surface and Volume Properties

• Accessible surface: 303.029
• Positive charged surface: 186.029
• Negative charged surface: 117
• Volume: 117.75
• Hydrophobic surface: 128.21
• Hydrophilic surface: 174.819

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