ENAMINE-ZINC04218859

MMsINC code: MMs01535914

• Type: Neutral
• Formula: C₈H₉O₃-
• SMILES: o1c(C)c(C(=O)[O-])c(C)c1C
• InChI: InChI=1/C8H10O3/c1-4-5(2)11-6(3)7(4)8(9)10/h1-3H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=13.5589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.157 g/mol
• logS: -2.00063
• SlogP: 0.56836
• Reactive groups: 0

Topological Properties

• Globularity: 0.0543152
• Sterimol/B1: 2.37451
• Sterimol/B2: 2.37622
• Sterimol/B3: 3.25004
• Sterimol/B4: 5.81813
• Sterimol/L: 8.91293

Surface and Volume Properties

• Accessible surface: 334.488
• Positive charged surface: 181.981
• Negative charged surface: 152.507
• Volume: 145.75
• Hydrophobic surface: 246.163
• Hydrophilic surface: 88.325

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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