NCID-ZINC05957641

MMsINC code: MMs02513853

• Type: Neutral
• Formula: C₃₀H₃₂N₂O₄
• SMILES: O(C(=O)C)c1ccc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CC(CC4)C(C)(C)C)cccc5)C2=O)cc1
• InChI: InChI=1/C30H32N2O4/c1-16(33)36-19-12-10-18(11-13-19)32-28(34)25-22-15-17(30(2,3)4)9-14-20(22)24-21-7-5-6-8-23(21)31-27(24)26(25)29(32)35/h5-8,10-13,17,20,22,25-26,31H,9,14-15H2,1-4H3/t17-,20+,22-,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=160.493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.596 g/mol
• logS: -8.67924
• SlogP: 5.926
• Reactive groups: 0

Topological Properties

• Globularity: 0.0753023
• Sterimol/B1: 3.57234
• Sterimol/B2: 4.46223
• Sterimol/B3: 6.77567
• Sterimol/B4: 7.41262
• Sterimol/L: 19.3819

Surface and Volume Properties

• Accessible surface: 748.792
• Positive charged surface: 453.43
• Negative charged surface: 291.439
• Volume: 465.375
• Hydrophobic surface: 587.65
• Hydrophilic surface: 161.142

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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