PUBCHEM-ZINC04651254

MMsINC code: MMs03146410

• Type: Ionized
• Formula: C₂₂H₂₈NO₇-
• SMILES: O(C(=O)c1cc(cc(NC(=O)C2CCCCC2C(=O)[O-])c1)C(OC(C)C)=O)C(C)C
• InChI: InChI=1/C22H29NO7/c1-12(2)29-21(27)14-9-15(22(28)30-13(3)4)11-16(10-14)23-19(24)17-7-5-6-8-18(17)20(25)26/h9-13,17-18H,5-8H2,1-4H3,(H,23,24)(H,25,26)/p-1/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=32.6718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.466 g/mol
• logS: -5.01134
• SlogP: 2.3118
• Reactive groups: 0

Topological Properties

• Globularity: 0.046544
• Sterimol/B1: 2.44252
• Sterimol/B2: 2.75602
• Sterimol/B3: 4.9295
• Sterimol/B4: 9.82071
• Sterimol/L: 17.8009

Surface and Volume Properties

• Accessible surface: 726.483
• Positive charged surface: 476.764
• Negative charged surface: 249.718
• Volume: 397.5
• Hydrophobic surface: 497.134
• Hydrophilic surface: 229.349

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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