APOLLO-ZINC00153928

MMsINC code: MMs00044151

• Type: Neutral
• Formula: C₈H₉NO₃
• SMILES: O(C)c1cccc(N)c1C(O)=O
• InChI: InChI=1/C8H9NO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,9H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=57.2626 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.164 g/mol
• logS: -1.12554
• SlogP: 0.9756
• Reactive groups: 0

Topological Properties

• Globularity: 0.0491514
• Sterimol/B1: 2.7359
• Sterimol/B2: 2.99777
• Sterimol/B3: 4.21424
• Sterimol/B4: 5.35629
• Sterimol/L: 10.133

Surface and Volume Properties

• Accessible surface: 349.801
• Positive charged surface: 229.801
• Negative charged surface: 120
• Volume: 153.125
• Hydrophobic surface: 204.942
• Hydrophilic surface: 144.859

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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