PUBCHEM-ZINC06190433

MMsINC code: MMs03590659

• Type: Neutral
• Formula: C₃₃H₄₈N₄O₆
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C33H48N4O6/c1-21(2)17-26(29(34)38)35-30(39)27(18-22(3)4)36-31(40)28(37-32(41)43-33(5,6)7)19-23-13-15-25(16-14-23)42-20-24-11-9-8-10-12-24/h8-16,21-22,26-28H,17-20H2,1-7H3,(H2,34,38)(H,35,39)(H,36,40)(H,37,41)/t26-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=163.063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.769 g/mol
• logS: -8.21175
• SlogP: 4.51487
• Reactive groups: 0

Topological Properties

• Globularity: 0.0608729
• Sterimol/B1: 2.63453
• Sterimol/B2: 3.40823
• Sterimol/B3: 6.90197
• Sterimol/B4: 10.9391
• Sterimol/L: 24.9597

Surface and Volume Properties

• Accessible surface: 983.87
• Positive charged surface: 634.364
• Negative charged surface: 349.505
• Volume: 602.5
• Hydrophobic surface: 685.545
• Hydrophilic surface: 298.325

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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