NCID-ZINC05706802

MMsINC code: MMs02487576

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC)C(O)=O
• InChI: InChI=1/C22H26N2O5/c1-2-9-18(21(26)27)23-20(25)19(14-16-10-5-3-6-11-16)24-22(28)29-15-17-12-7-4-8-13-17/h3-8,10-13,18-19H,2,9,14-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=70.5353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.459 g/mol
• logS: -4.64981
• SlogP: 3.15997
• Reactive groups: 0

Topological Properties

• Globularity: 0.100847
• Sterimol/B1: 2.55177
• Sterimol/B2: 4.65034
• Sterimol/B3: 7.16098
• Sterimol/B4: 7.33908
• Sterimol/L: 18.6438

Surface and Volume Properties

• Accessible surface: 693.859
• Positive charged surface: 427.831
• Negative charged surface: 266.028
• Volume: 386.375
• Hydrophobic surface: 514.757
• Hydrophilic surface: 179.102

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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