SIAL-ZINC04544489

MMsINC code: MMs03921823

• Type: Ionized
• Formula: C₃₈H₃₁N₂O₅-
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-]
• InChI: InChI=1/C38H32N2O5/c41-35(40-38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28)24-34(36(42)43)39-37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-34H,24-25H2,(H,39,44)(H,40,41)(H,42,43)/p-1/t34-/m1/s1

Potential Energy
Epot(MMFF94)=132.655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 595.675 g/mol
• logS: -9.70712
• SlogP: 5.4535
• Reactive groups: 0

Topological Properties

• Globularity: 0.195234
• Sterimol/B1: 3.21305
• Sterimol/B2: 6.22868
• Sterimol/B3: 7.3718
• Sterimol/B4: 7.98738
• Sterimol/L: 18.6682

Surface and Volume Properties

• Accessible surface: 823.094
• Positive charged surface: 448.837
• Negative charged surface: 368.121
• Volume: 582.25
• Hydrophobic surface: 682.178
• Hydrophilic surface: 140.916

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