NCID-ZINC05843027

MMsINC code: MMs02506072

• Type: Neutral
• Formula: C₃₀H₃₄N₂O₄
• SMILES: O(C)c1cc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CC(CC4)C(C)(C)C)cccc5)C2=O)ccc1OC
• InChI: InChI=1/C30H34N2O4/c1-30(2,3)16-10-12-18-20(14-16)25-26(27-24(18)19-8-6-7-9-21(19)31-27)29(34)32(28(25)33)17-11-13-22(35-4)23(15-17)36-5/h6-9,11,13,15-16,18,20,25-26,31H,10,12,14H2,1-5H3/t16-,18+,20-,25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=173.724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.612 g/mol
• logS: -8.42648
• SlogP: 6.0179
• Reactive groups: 0

Topological Properties

• Globularity: 0.106335
• Sterimol/B1: 2.23654
• Sterimol/B2: 3.93087
• Sterimol/B3: 6.01691
• Sterimol/B4: 10.6472
• Sterimol/L: 17.9349

Surface and Volume Properties

• Accessible surface: 750.456
• Positive charged surface: 516.165
• Negative charged surface: 229.2
• Volume: 469.625
• Hydrophobic surface: 614.875
• Hydrophilic surface: 135.581

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0