ASINEX-ZINC03883045

MMsINC code: MMs00291799

• Type: Ionized
• Formula: C₆H₆NO₄-
• 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)/p-1

Potential Energy
Epot(MMFF94)=-11.7325 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.117 g/mol
• logS: -0.3067
• SlogP: -0.93733
• Reactive groups: 0

Topological Properties

• Globularity: 0.101646
• Sterimol/B1: 2.55576
• Sterimol/B2: 2.76754
• Sterimol/B3: 3.23519
• Sterimol/B4: 4.02471
• Sterimol/L: 11.4699

Surface and Volume Properties

• Accessible surface: 321.54
• Positive charged surface: 157.973
• Negative charged surface: 163.567
• Volume: 128.75
• Hydrophobic surface: 128.313
• Hydrophilic surface: 193.227

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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