PUBCHEM-ZINC06190685

MMsINC code: MMs03590920

• Type: Neutral
• Formula: C₂₈H₃₅N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)Cc1c2c([nH]c1)cccc2)C(C)C
• InChI: InChI=1/C28H35N3O5/c1-18(2)24(26(33)35-17-19-11-7-6-8-12-19)31-25(32)23(30-27(34)36-28(3,4)5)15-20-16-29-22-14-10-9-13-21(20)22/h6-14,16,18,23-24,29H,15,17H2,1-5H3,(H,30,34)(H,31,32)/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=115.446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.604 g/mol
• logS: -6.02022
• SlogP: 4.75427
• Reactive groups: 0

Topological Properties

• Globularity: 0.0642284
• Sterimol/B1: 2.5457
• Sterimol/B2: 6.34033
• Sterimol/B3: 7.50429
• Sterimol/B4: 7.62534
• Sterimol/L: 19.615

Surface and Volume Properties

• Accessible surface: 826.921
• Positive charged surface: 512.231
• Negative charged surface: 310.5
• Volume: 491.625
• Hydrophobic surface: 611.661
• Hydrophilic surface: 215.26

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 0