ENAMINE-ZINC02383254

MMsINC code: MMs01250551

• Type: Neutral
• Formula: C₈H₈O₃
• SMILES: OC(=O)c1ccc(cc1)CO
• InChI: InChI=1/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)

Potential Energy
Epot(MMFF94)=26.4163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.149 g/mol
• logS: -1.1253
• SlogP: 1.1435
• Reactive groups: 0

Topological Properties

• Globularity: 0.0303796
• Sterimol/B1: 2.16935
• Sterimol/B2: 2.54004
• Sterimol/B3: 2.95385
• Sterimol/B4: 4.84492
• Sterimol/L: 11.5663

Surface and Volume Properties

• Accessible surface: 331.18
• Positive charged surface: 198.631
• Negative charged surface: 132.548
• Volume: 142.5
• Hydrophobic surface: 172.938
• Hydrophilic surface: 158.242

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