CHEMDIV-ZINC00707881

MMsINC code: MMs00857435

• Type: Neutral
• Formula: C₃₄H₃₆N₂O₄
• SMILES: O(C)c1ccc(cc1)C1CC(=O)C2C(N=C(C)C(C(OCCc3ccccc3)=O)C2c2ccc(N(C)C)cc2)=C1
• InChI: InChI=1/C34H36N2O4/c1-22-31(34(38)40-19-18-23-8-6-5-7-9-23)32(25-10-14-27(15-11-25)36(2)3)33-29(35-22)20-26(21-30(33)37)24-12-16-28(39-4)17-13-24/h5-17,20,26,31-33H,18-19,21H2,1-4H3/t26-,31+,32-,33+/m1/s1

Potential Energy
Epot(MMFF94)=152.696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.672 g/mol
• logS: -6.24249
• SlogP: 5.97807
• Reactive groups: 0

Topological Properties

• Globularity: 0.109996
• Sterimol/B1: 2.33945
• Sterimol/B2: 4.95323
• Sterimol/B3: 7.28629
• Sterimol/B4: 11.3845
• Sterimol/L: 21.1479

Surface and Volume Properties

• Accessible surface: 893.335
• Positive charged surface: 623.314
• Negative charged surface: 270.021
• Volume: 538.875
• Hydrophobic surface: 820.852
• Hydrophilic surface: 72.483

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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