NCID-ZINC05841597

MMsINC code: MMs02505738

• Type: Neutral
• Formula: C₂₉H₃₂N₂O₄
• SMILES: O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(cc(OC)cc5)c4C4C3CC(CC4)C(C)C)C2=O)cc1
• InChI: InChI=1/C29H32N2O4/c1-15(2)16-5-11-20-21(13-16)25-26(27-24(20)22-14-19(35-4)10-12-23(22)30-27)29(33)31(28(25)32)17-6-8-18(34-3)9-7-17/h6-10,12,14-16,20-21,25-26,30H,5,11,13H2,1-4H3/t16-,20+,21-,25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=152.01 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.585 g/mol
• logS: -7.91126
• SlogP: 5.6278
• Reactive groups: 0

Topological Properties

• Globularity: 0.058904
• Sterimol/B1: 2.7722
• Sterimol/B2: 2.911
• Sterimol/B3: 4.07041
• Sterimol/B4: 10.709
• Sterimol/L: 21.2509

Surface and Volume Properties

• Accessible surface: 738.579
• Positive charged surface: 516.578
• Negative charged surface: 217.664
• Volume: 452.875
• Hydrophobic surface: 609.011
• Hydrophilic surface: 129.568

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