NCID-ZINC05461461

MMsINC code: MMs02463953

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C26H33N3O6/c1-17(2)14-21(23(30)27-18(3)25(32)33)28-24(31)22(15-19-10-6-4-7-11-19)29-26(34)35-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,27,30)(H,28,31)(H,29,34)(H,32,33)/t18-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=99.3522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.565 g/mol
• logS: -5.66481
• SlogP: 2.91067
• Reactive groups: 0

Topological Properties

• Globularity: 0.110412
• Sterimol/B1: 3.23432
• Sterimol/B2: 3.82214
• Sterimol/B3: 7.07878
• Sterimol/B4: 9.37499
• Sterimol/L: 21.4131

Surface and Volume Properties

• Accessible surface: 812.677
• Positive charged surface: 500.764
• Negative charged surface: 311.914
• Volume: 469.625
• Hydrophobic surface: 570.283
• Hydrophilic surface: 242.394

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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