CHEMBRIDGE-ZINC02280570

MMsINC code: MMs00706011

• Type: Ionized
• Formula: C₂₃H₂₅N₂O₅-
• SMILES: O(C)c1ccccc1C(=O)N\C(=C\c1ccccc1)\C(=O)NC(CC(C)C)C(=O)[O-]
• InChI: InChI=1/C23H26N2O5/c1-15(2)13-19(23(28)29)25-22(27)18(14-16-9-5-4-6-10-16)24-21(26)17-11-7-8-12-20(17)30-3/h4-12,14-15,19H,13H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b18-14-/t19-/m0/s1

Potential Energy
Epot(MMFF94)=96.562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.462 g/mol
• logS: -5.90894
• SlogP: 1.7469
• Reactive groups: 0

Topological Properties

• Globularity: 0.0815804
• Sterimol/B1: 2.95005
• Sterimol/B2: 4.67031
• Sterimol/B3: 5.56094
• Sterimol/B4: 7.34707
• Sterimol/L: 14.9335

Surface and Volume Properties

• Accessible surface: 671.57
• Positive charged surface: 418.747
• Negative charged surface: 252.823
• Volume: 400.375
• Hydrophobic surface: 511.203
• Hydrophilic surface: 160.367

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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