NCID-ZINC05662782

MMsINC code: MMs02483775

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=145.455 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: 0.168805
• Sterimol/B1: 3.46369
• Sterimol/B2: 5.83695
• Sterimol/B3: 6.10767
• Sterimol/B4: 9.68236
• Sterimol/L: 20.0262

Surface and Volume Properties

• Accessible surface: 904.782
• Positive charged surface: 630.671
• Negative charged surface: 274.111
• Volume: 534.125
• Hydrophobic surface: 658.799
• Hydrophilic surface: 245.983

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