ASINEX-ZINC03883045

MMsINC code: MMs00291798

• Type: Neutral
• Formula: C₆H₇NO₄
• SMILES: o1nc(O)cc1CCC(O)=O
• InChI: InChI=1/C6H7NO4/c8-5-3-4(11-7-5)1-2-6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=15.0892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.125 g/mol
• logS: -0.04625
• SlogP: 0.39737
• Reactive groups: 0

Topological Properties

• Globularity: 0.0784929
• Sterimol/B1: 2.50079
• Sterimol/B2: 2.76696
• Sterimol/B3: 2.96629
• Sterimol/B4: 3.82281
• Sterimol/L: 12.1322

Surface and Volume Properties

• Accessible surface: 329.778
• Positive charged surface: 186.44
• Negative charged surface: 143.338
• Volume: 131.25
• Hydrophobic surface: 131.35
• Hydrophilic surface: 198.428

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