SIAL-ZINC04544716

MMsINC code: MMs03921885

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=133.898 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: 0.178376
• Sterimol/B1: 2.47509
• Sterimol/B2: 4.07088
• Sterimol/B3: 9.94178
• Sterimol/B4: 10.5327
• Sterimol/L: 20.6328

Surface and Volume Properties

• Accessible surface: 977.083
• Positive charged surface: 532.149
• Negative charged surface: 434.093
• Volume: 598.375
• Hydrophobic surface: 833.36
• Hydrophilic surface: 143.723

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