PUBCHEM-ZINC06821396

MMsINC code: MMs03867656

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=160.745 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: 0.0770614
• Sterimol/B1: 3.49822
• Sterimol/B2: 6.08777
• Sterimol/B3: 7.402
• Sterimol/B4: 7.97647
• Sterimol/L: 24.4948

Surface and Volume Properties

• Accessible surface: 990.272
• Positive charged surface: 637.766
• Negative charged surface: 352.507
• Volume: 598.75
• Hydrophobic surface: 697.454
• Hydrophilic surface: 292.818

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