PUBCHEM-ZINC06032469

MMsINC code: MMs03505196

• Type: Neutral
• Formula: C₂₂H₃₀N₂O₅
• SMILES: OC(=O)C1N(C2C(C1)CCCC2)C(=O)C(NC(CCc1ccccc1)C(O)=O)C
• InChI: InChI=1/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16-,17+,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=129.013 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.491 g/mol
• logS: -3.4704
• SlogP: 2.29477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0997525
• Sterimol/B1: 2.0763
• Sterimol/B2: 4.44605
• Sterimol/B3: 5.22016
• Sterimol/B4: 6.77837
• Sterimol/L: 17.7662

Surface and Volume Properties

• Accessible surface: 651.783
• Positive charged surface: 429.095
• Negative charged surface: 222.688
• Volume: 388.625
• Hydrophobic surface: 483.701
• Hydrophilic surface: 168.082

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1