PUBCHEM-ZINC06821392

MMsINC code: MMs03867654

• Type: Neutral
• Formula: C₂₇H₄₄N₄O₆
• SMILES: O(Cc1ccccc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(CC)C)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C27H44N4O6/c1-8-18(4)22(25(34)29-20(23(28)32)14-17(2)3)31-24(33)21(30-26(35)37-27(5,6)7)16-36-15-19-12-10-9-11-13-19/h9-13,17-18,20-22H,8,14-16H2,1-7H3,(H2,28,32)(H,29,34)(H,30,35)(H,31,33)/t18-,20-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=132.895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.671 g/mol
• logS: -6.16119
• SlogP: 2.91
• Reactive groups: 0

Topological Properties

• Globularity: 0.0985785
• Sterimol/B1: 2.83354
• Sterimol/B2: 5.39087
• Sterimol/B3: 7.50203
• Sterimol/B4: 9.03223
• Sterimol/L: 20.2124

Surface and Volume Properties

• Accessible surface: 880.926
• Positive charged surface: 597.091
• Negative charged surface: 283.835
• Volume: 522.25
• Hydrophobic surface: 585.559
• Hydrophilic surface: 295.367

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