NCID-ZINC05615881

MMsINC code: MMs02480690

• Type: Neutral
• Formula: C₃₃H₃₄N₄O₅
• SMILES: O(C)C1C2(O)N(C34N(c5c(cccc5)C13O)C(C)(C)C4C)C(=O)C=1N(C=CC(c3[nH]c4c(c3C=1)cccc4)(C)C)C2=O
• InChI: InChI=1/C33H34N4O5/c1-18-30(4,5)36-23-14-10-8-12-21(23)31(40)27(42-6)32(41)28(39)35-16-15-29(2,3)25-20(19-11-7-9-13-22(19)34-25)17-24(35)26(38)37(32)33(18,31)36/h7-18,27,34,40-41H,1-6H3/b16-15-,24-17-/t18-,27+,31-,32-,33+/m0/s1

Potential Energy
Epot(MMFF94)=520.097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.658 g/mol
• logS: -6.56388
• SlogP: 3.8456
• Reactive groups: 0

Topological Properties

• Globularity: 0.124032
• Sterimol/B1: 2.61811
• Sterimol/B2: 5.36034
• Sterimol/B3: 6.71914
• Sterimol/B4: 6.796
• Sterimol/L: 18.9177

Surface and Volume Properties

• Accessible surface: 735.922
• Positive charged surface: 444.162
• Negative charged surface: 281.674
• Volume: 516.875
• Hydrophobic surface: 567.372
• Hydrophilic surface: 168.55

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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