ASINEX-ZINC00038605

MMsINC code: MMs00062201

• Type: Ionized
• Formula: C₈H₉O₃-
• SMILES: o1c(ccc1C)CCC(=O)[O-]
• InChI: InChI=1/C8H10O3/c1-6-2-3-7(11-6)4-5-8(9)10/h2-3H,4-5H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=0.92375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.157 g/mol
• logS: -1.62308
• SlogP: 0.27049
• Reactive groups: 0

Topological Properties

• Globularity: 0.0859961
• Sterimol/B1: 2.2826
• Sterimol/B2: 2.96174
• Sterimol/B3: 2.97691
• Sterimol/B4: 5.11913
• Sterimol/L: 11.8205

Surface and Volume Properties

• Accessible surface: 355.633
• Positive charged surface: 195.063
• Negative charged surface: 160.57
• Volume: 147.125
• Hydrophobic surface: 249.161
• Hydrophilic surface: 106.472

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