PUBCHEM-ZINC06190659

MMsINC code: MMs03590886

• Type: Neutral
• Formula: C₃₅H₄₄N₄O₆
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C35H44N4O6/c1-23(2)30(33(42)37-28(31(36)40)20-24-12-8-6-9-13-24)39-32(41)29(38-34(43)45-35(3,4)5)21-25-16-18-27(19-17-25)44-22-26-14-10-7-11-15-26/h6-19,23,28-30H,20-22H2,1-5H3,(H2,36,40)(H,37,42)(H,38,43)(H,39,41)/t28-,29+,30-/m0/s1

Potential Energy
Epot(MMFF94)=170.48 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 616.759 g/mol
• logS: -7.65303
• SlogP: 4.32134
• Reactive groups: 0

Topological Properties

• Globularity: 0.114707
• Sterimol/B1: 3.24846
• Sterimol/B2: 6.22203
• Sterimol/B3: 7.32245
• Sterimol/B4: 9.48676
• Sterimol/L: 23.2903

Surface and Volume Properties

• Accessible surface: 996.628
• Positive charged surface: 621.377
• Negative charged surface: 375.251
• Volume: 613.25
• Hydrophobic surface: 748.858
• Hydrophilic surface: 247.77

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