SIAL-ZINC04544718

MMsINC code: MMs03921887

• Type: Ionized
• Formula: C₃₉H₃₃N₂O₅-
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
• InChI: InChI=1/C39H34N2O5/c42-36(41-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29)25-24-35(37(43)44)40-38(45)46-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34/h1-23,34-35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/p-1/t35-/m1/s1

Potential Energy
Epot(MMFF94)=133.802 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 609.702 g/mol
• logS: -9.90889
• SlogP: 5.8436
• Reactive groups: 0

Topological Properties

• Globularity: 0.170277
• Sterimol/B1: 3.36996
• Sterimol/B2: 6.55985
• Sterimol/B3: 8.2076
• Sterimol/B4: 8.31457
• Sterimol/L: 19.8669

Surface and Volume Properties

• Accessible surface: 978.151
• Positive charged surface: 536.448
• Negative charged surface: 432.173
• Volume: 601.875
• Hydrophobic surface: 833.703
• Hydrophilic surface: 144.448

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0