PUBCHEM-ZINC06020068

MMsINC code: MMs03495204

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=157.671 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: 0.0729398
• Sterimol/B1: 2.42515
• Sterimol/B2: 3.4081
• Sterimol/B3: 4.80331
• Sterimol/B4: 8.24675
• Sterimol/L: 16.934

Surface and Volume Properties

• Accessible surface: 670.04
• Positive charged surface: 435.963
• Negative charged surface: 234.077
• Volume: 385.875
• Hydrophobic surface: 487.027
• Hydrophilic surface: 183.013

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