NIH-ZINC04302125

MMsINC code: MMs02534066

• Type: Neutral
• Formula: C₂₆H₃₉N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)N1CCC(CC1)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C26H39N3O6/c1-17(2)15-20(28-25(34)35-26(3,4)5)23(31)29-13-11-19(12-14-29)22(30)27-21(24(32)33)16-18-9-7-6-8-10-18/h6-10,17,19-21H,11-16H2,1-5H3,(H,27,30)(H,28,34)(H,32,33)/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=109.7 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.613 g/mol
• logS: -4.7542
• SlogP: 2.97647
• Reactive groups: 0

Topological Properties

• Globularity: 0.0649584
• Sterimol/B1: 3.33753
• Sterimol/B2: 3.56034
• Sterimol/B3: 5.4745
• Sterimol/B4: 7.83763
• Sterimol/L: 21.9109

Surface and Volume Properties

• Accessible surface: 810.468
• Positive charged surface: 535.877
• Negative charged surface: 274.591
• Volume: 480.125
• Hydrophobic surface: 562.141
• Hydrophilic surface: 248.327

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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