PUBCHEM-ZINC06190501

MMsINC code: MMs03590721

• Type: Neutral
• Formula: C₂₈H₃₇N₅O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(N)CC(C)C)Cc1ccccc1)C(O)=O
• InChI: InChI=1/C28H37N5O7/c1-17(2)12-21(29)26(37)33-22(13-18-6-4-3-5-7-18)27(38)31-15-24(35)30-16-25(36)32-23(28(39)40)14-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,38)(H,32,36)(H,33,37)(H,39,40)/t21-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=147.928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 555.632 g/mol
• logS: -4.82423
• SlogP: -0.16266
• Reactive groups: 0

Topological Properties

• Globularity: 0.0568372
• Sterimol/B1: 2.22392
• Sterimol/B2: 3.97561
• Sterimol/B3: 6.39421
• Sterimol/B4: 9.41956
• Sterimol/L: 23.4496

Surface and Volume Properties

• Accessible surface: 914.577
• Positive charged surface: 593.134
• Negative charged surface: 321.443
• Volume: 522.375
• Hydrophobic surface: 533.773
• Hydrophilic surface: 380.804

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0