NCID-ZINC05706616

MMsINC code: MMs02487337

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C22H26N2O5/c1-2-9-18(24-22(28)29-15-17-12-7-4-8-13-17)20(25)23-19(21(26)27)14-16-10-5-3-6-11-16/h3-8,10-13,18-19H,2,9,14-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=67.336 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: 0.0842801
• Sterimol/B1: 2.14018
• Sterimol/B2: 2.68812
• Sterimol/B3: 6.1637
• Sterimol/B4: 10.1444
• Sterimol/L: 18.1106

Surface and Volume Properties

• Accessible surface: 700.248
• Positive charged surface: 423.483
• Negative charged surface: 276.765
• Volume: 387
• Hydrophobic surface: 509.664
• Hydrophilic surface: 190.584

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