PUBCHEM-ZINC06097163

MMsINC code: MMs03543023

• Type: Ionized
• Formula: C₁₉H₁₈NO₈-
• SMILES: O(CC(=O)c1ccc(O)c(C[NH2+]C(C(=O)[O-])C)c1O)c1ccc(cc1)C(=O)[O-]
• InChI: InChI=1/C19H19NO8/c1-10(18(24)25)20-8-14-15(21)7-6-13(17(14)23)16(22)9-28-12-4-2-11(3-5-12)19(26)27/h2-7,10,20-21,23H,8-9H2,1H3,(H,24,25)(H,26,27)/p-1/t10-/m0/s1

Potential Energy
Epot(MMFF94)=59.0289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.352 g/mol
• logS: -3.34007
• SlogP: -1.8088
• Reactive groups: 0

Topological Properties

• Globularity: 0.0183217
• Sterimol/B1: 2.47066
• Sterimol/B2: 4.29361
• Sterimol/B3: 4.45495
• Sterimol/B4: 4.88793
• Sterimol/L: 21.563

Surface and Volume Properties

• Accessible surface: 645.194
• Positive charged surface: 345.893
• Negative charged surface: 299.3
• Volume: 339.75
• Hydrophobic surface: 348.351
• Hydrophilic surface: 296.843

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 4
• Basic groups: 1
• 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