NCID-ZINC05662787

MMsINC code: MMs02483777

• Type: Neutral
• Formula: C₂₈H₄₆N₄O₅
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)CC(C)C)CC(C)C)Cc1ccccc1)C
• InChI: InChI=1/C28H46N4O5/c1-17(2)13-21(29)25(33)30-22(14-18(3)4)26(34)31-23(15-19(5)6)27(35)32-24(28(36)37-7)16-20-11-9-8-10-12-20/h8-12,17-19,21-24H,13-16,29H2,1-7H3,(H,30,33)(H,31,34)(H,32,35)/t21-,22-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=135.028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.699 g/mol
• logS: -6.71541
• SlogP: 2.32207
• Reactive groups: 0

Topological Properties

• Globularity: 0.133122
• Sterimol/B1: 3.83324
• Sterimol/B2: 5.88424
• Sterimol/B3: 5.94909
• Sterimol/B4: 8.99061
• Sterimol/L: 19.2722

Surface and Volume Properties

• Accessible surface: 903.445
• Positive charged surface: 625.408
• Negative charged surface: 278.037
• Volume: 537.5
• Hydrophobic surface: 646.16
• Hydrophilic surface: 257.285

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0