NCID-ZINC01691422

MMsINC code: MMs02323498

• Type: Neutral
• Formula: C₈H₉NO₃
• SMILES: Oc1cc(NC)ccc1C(O)=O
• InChI: InChI=1/C8H9NO3/c1-9-5-2-3-6(8(11)12)7(10)4-5/h2-4,9-10H,1H3,(H,11,12)

Potential Energy
Epot(MMFF94)=42.0656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.164 g/mol
• logS: -0.78879
• SlogP: 1.1321
• Reactive groups: 0

Topological Properties

• Globularity: 0.0152971
• Sterimol/B1: 2.34174
• Sterimol/B2: 2.40532
• Sterimol/B3: 3.17683
• Sterimol/B4: 4.52147
• Sterimol/L: 11.7067

Surface and Volume Properties

• Accessible surface: 355.063
• Positive charged surface: 247.503
• Negative charged surface: 107.56
• Volume: 153
• Hydrophobic surface: 196.393
• Hydrophilic surface: 158.67

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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