PUBCHEM-ZINC06911845

MMsINC code: MMs03901503

• Type: Ionized
• Formula: C₂₂H₂₂N₃O₅-
• SMILES: O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(=O)[O-])c1ccccc1)C
• InChI: InChI=1/C22H23N3O5/c1-13(20(26)24-19(22(28)29)14-7-5-4-6-8-14)23-21(27)18-12-15-11-16(30-3)9-10-17(15)25(18)2/h4-13,19H,1-3H3,(H,23,27)(H,24,26)(H,28,29)/p-1/t13-,19-/m1/s1

Potential Energy
Epot(MMFF94)=77.1371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.434 g/mol
• logS: -4.44219
• SlogP: 1.3673
• Reactive groups: 0

Topological Properties

• Globularity: 0.0713066
• Sterimol/B1: 2.27231
• Sterimol/B2: 3.00123
• Sterimol/B3: 5.64065
• Sterimol/B4: 8.73931
• Sterimol/L: 18.9498

Surface and Volume Properties

• Accessible surface: 695.795
• Positive charged surface: 417.983
• Negative charged surface: 272.946
• Volume: 385.125
• Hydrophobic surface: 528.112
• Hydrophilic surface: 167.683

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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