CHEMSTAR-ZINC04016580

MMsINC code: MMs01087593

• Type: Neutral
• Formula: C₃₂H₄₅N₃O₈
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)C(=O)NC(C(O)C)C(OC)=O
• InChI: InChI=1/C32H45N3O8/c1-20(2)17-25(34-31(40)43-32(4,5)6)28(37)33-26(29(38)35-27(21(3)36)30(39)41-7)18-22-13-15-24(16-14-22)42-19-23-11-9-8-10-12-23/h8-16,20-21,25-27,36H,17-19H2,1-7H3,(H,33,37)(H,34,40)(H,35,38)/t21-,25-,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=165.958 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 599.725 g/mol
• logS: -6.90661
• SlogP: 3.53727
• Reactive groups: 0

Topological Properties

• Globularity: 0.129711
• Sterimol/B1: 2.78259
• Sterimol/B2: 5.71375
• Sterimol/B3: 7.78068
• Sterimol/B4: 11.7764
• Sterimol/L: 21.7512

Surface and Volume Properties

• Accessible surface: 995.87
• Positive charged surface: 661.573
• Negative charged surface: 334.297
• Volume: 587.875
• Hydrophobic surface: 742.297
• Hydrophilic surface: 253.573

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0