CHEMSTAR-ZINC04081143

MMsINC code: MMs01100296

• Type: Neutral
• Formula: C₃₅H₃₆N₂O₄
• SMILES: O(CCOC(=O)C1C(C2C(N=C1C)=CC(CC2=O)(C)C)c1cc2c3c(n(c2cc1)CC)cccc3)c1ccccc1
• InChI: InChI=1/C35H36N2O4/c1-5-37-28-14-10-9-13-25(28)26-19-23(15-16-29(26)37)32-31(34(39)41-18-17-40-24-11-7-6-8-12-24)22(2)36-27-20-35(3,4)21-30(38)33(27)32/h6-16,19-20,31-33H,5,17-18,21H2,1-4H3/t31-,32-,33+/m0/s1

Potential Energy
Epot(MMFF94)=129.321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.683 g/mol
• logS: -7.84628
• SlogP: 7.3764
• Reactive groups: 0

Topological Properties

• Globularity: 0.148579
• Sterimol/B1: 2.58188
• Sterimol/B2: 3.35141
• Sterimol/B3: 8.03829
• Sterimol/B4: 8.88586
• Sterimol/L: 19.2865

Surface and Volume Properties

• Accessible surface: 802.77
• Positive charged surface: 515.528
• Negative charged surface: 284.191
• Volume: 543.25
• Hydrophobic surface: 704.001
• Hydrophilic surface: 98.769

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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