NCID-ZINC05839015

MMsINC code: MMs02505188

• Type: Neutral
• Formula: C₃₅H₂₉N₃O₈
• SMILES: OC1(CC(C(C#N)(C(OCC)=O)C(C1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C35H29N3O8/c1-2-46-33(40)34(22-36)29(23-9-5-3-6-10-23)21-35(41,26-15-19-28(20-16-26)38(44)45)31(30(34)24-11-7-4-8-12-24)32(39)25-13-17-27(18-14-25)37(42)43/h3-20,29-31,41H,2,21H2,1H3/t29-,30+,31+,34+,35+/m1/s1

Potential Energy
Epot(MMFF94)=353.661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 619.63 g/mol
• logS: -9.09435
• SlogP: 6.54558
• Reactive groups: 0

Topological Properties

• Globularity: 0.239875
• Sterimol/B1: 2.44339
• Sterimol/B2: 5.33612
• Sterimol/B3: 7.16663
• Sterimol/B4: 8.9658
• Sterimol/L: 15.933

Surface and Volume Properties

• Accessible surface: 808.928
• Positive charged surface: 408.042
• Negative charged surface: 400.886
• Volume: 540.75
• Hydrophobic surface: 569.139
• Hydrophilic surface: 239.789

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: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0