PUBCHEM-ZINC00627543

MMsINC code: MMs02715558

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₅
• SMILES: O(C)c1ccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2C(O)=O)cc1
• InChI: InChI=1/C22H24N2O5/c1-29-15-12-10-14(11-13-15)23-21(26)18-8-4-5-9-19(18)24-20(25)16-6-2-3-7-17(16)22(27)28/h4-5,8-13,16-17H,2-3,6-7H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=107.245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.443 g/mol
• logS: -4.69896
• SlogP: 3.777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0926284
• Sterimol/B1: 2.08534
• Sterimol/B2: 4.74035
• Sterimol/B3: 5.02986
• Sterimol/B4: 10.0181
• Sterimol/L: 16.7899

Surface and Volume Properties

• Accessible surface: 660.488
• Positive charged surface: 439.762
• Negative charged surface: 220.726
• Volume: 370.125
• Hydrophobic surface: 529.424
• Hydrophilic surface: 131.064

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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