PUBCHEM-ZINC06631986

MMsINC code: MMs03830383

• Type: Neutral
• Formula: C₃₃H₄₈N₄O₆
• SMILES: O(Cc1ccccc1)c1ccc(cc1)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/C33H48N4O6/c1-8-22(4)28(31(40)35-26(29(34)38)18-21(2)3)37-30(39)27(36-32(41)43-33(5,6)7)19-23-14-16-25(17-15-23)42-20-24-12-10-9-11-13-24/h9-17,21-22,26-28H,8,18-20H2,1-7H3,(H2,34,38)(H,35,40)(H,36,41)(H,37,39)/t22-,26+,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=160.643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.769 g/mol
• logS: -7.8983
• SlogP: 4.51487
• Reactive groups: 0

Topological Properties

• Globularity: 0.090547
• Sterimol/B1: 4.14173
• Sterimol/B2: 5.04345
• Sterimol/B3: 6.88597
• Sterimol/B4: 8.75996
• Sterimol/L: 23.8596

Surface and Volume Properties

• Accessible surface: 984.916
• Positive charged surface: 637.607
• Negative charged surface: 347.309
• Volume: 602.625
• Hydrophobic surface: 692.77
• Hydrophilic surface: 292.146

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