PUBCHEM-ZINC06631992

MMsINC code: MMs03830386

• Type: Neutral
• Formula: C₃₆H₄₆N₄O₆
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(CC)C)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C36H46N4O6/c1-6-24(2)31(34(43)38-29(32(37)41)21-25-13-9-7-10-14-25)40-33(42)30(39-35(44)46-36(3,4)5)22-26-17-19-28(20-18-26)45-23-27-15-11-8-12-16-27/h7-20,24,29-31H,6,21-23H2,1-5H3,(H2,37,41)(H,38,43)(H,39,44)(H,40,42)/t24-,29+,30-,31+/m1/s1

Potential Energy
Epot(MMFF94)=172.283 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 630.786 g/mol
• logS: -8.16825
• SlogP: 4.71144
• Reactive groups: 0

Topological Properties

• Globularity: 0.128603
• Sterimol/B1: 2.25944
• Sterimol/B2: 5.34796
• Sterimol/B3: 8.05739
• Sterimol/B4: 10.6221
• Sterimol/L: 23.3645

Surface and Volume Properties

• Accessible surface: 1027.65
• Positive charged surface: 637.469
• Negative charged surface: 390.186
• Volume: 629.375
• Hydrophobic surface: 766.269
• Hydrophilic surface: 261.381

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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