PUBCHEM-ZINC03155129

MMsINC code: MMs03002310

• Type: Ionized
• Formula: C₁₁H₁₁NO₆-2
• SMILES: o1cccc1C(=O)NC(CCCC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C11H13NO6/c13-9(14)5-1-3-7(11(16)17)12-10(15)8-4-2-6-18-8/h2,4,6-7H,1,3,5H2,(H,12,15)(H,13,14)(H,16,17)/p-2/t7-/m0/s1

Potential Energy
Epot(MMFF94)=35.8344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 253.21 g/mol
• logS: -2.08062
• SlogP: -1.9519
• Reactive groups: 0

Topological Properties

• Globularity: 0.0963821
• Sterimol/B1: 3.17613
• Sterimol/B2: 3.7262
• Sterimol/B3: 3.81757
• Sterimol/B4: 6.91872
• Sterimol/L: 13.6849

Surface and Volume Properties

• Accessible surface: 460.72
• Positive charged surface: 214.681
• Negative charged surface: 246.039
• Volume: 219.75
• Hydrophobic surface: 241.102
• Hydrophilic surface: 219.618

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1