PUBCHEM-ZINC04633769

MMsINC code: MMs03143745

• Type: Neutral
• Formula: C₈H₉NO₃
• SMILES: OC1=CC(=O)C(=CC1=O)CCN
• InChI: InChI=1/C8H9NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,12H,1-2,9H2

Potential Energy
Epot(MMFF94)=19.4313 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.164 g/mol
• logS: -0.67067
• SlogP: -0.1447
• Reactive groups: 1

Topological Properties

• Globularity: 0.0681299
• Sterimol/B1: 2.71023
• Sterimol/B2: 2.75804
• Sterimol/B3: 2.88877
• Sterimol/B4: 5.24024
• Sterimol/L: 11.6465

Surface and Volume Properties

• Accessible surface: 346.192
• Positive charged surface: 211.006
• Negative charged surface: 135.186
• Volume: 151.375
• Hydrophobic surface: 153.521
• Hydrophilic surface: 192.671

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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