NCID-ZINC05850430

MMsINC code: MMs02507736

• Type: Neutral
• Formula: C₂₇H₃₂N₂O₅
• SMILES: O=C1N(C2C(N1C(=O)C(C(O)c1ccccc1)C)CCCC2)C(=O)C(C(O)c1ccccc1)C
• InChI: InChI=1/C27H32N2O5/c1-17(23(30)19-11-5-3-6-12-19)25(32)28-21-15-9-10-16-22(21)29(27(28)34)26(33)18(2)24(31)20-13-7-4-8-14-20/h3-8,11-14,17-18,21-24,30-31H,9-10,15-16H2,1-2H3/t17-,18+,21-,22+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=115.764 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.562 g/mol
• logS: -4.56983
• SlogP: 4.0188
• Reactive groups: 0

Topological Properties

• Globularity: 0.073805
• Sterimol/B1: 2.12665
• Sterimol/B2: 4.4632
• Sterimol/B3: 5.59577
• Sterimol/B4: 6.94406
• Sterimol/L: 20.2562

Surface and Volume Properties

• Accessible surface: 722.677
• Positive charged surface: 431.455
• Negative charged surface: 291.221
• Volume: 445.25
• Hydrophobic surface: 572.219
• Hydrophilic surface: 150.458

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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