CHEMSTAR-ZINC04016602

MMsINC code: MMs01087610

• Type: Neutral
• Formula: C₂₈H₃₆N₄O₇
• SMILES: O(C(C)(C)C)C(=O)NC(CC(=O)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(OC)=O
• InChI: InChI=1/C28H36N4O7/c1-28(2,3)39-27(37)32-21(17-23(29)33)25(35)30-20(15-18-11-7-5-8-12-18)24(34)31-22(26(36)38-4)16-19-13-9-6-10-14-19/h5-14,20-22H,15-17H2,1-4H3,(H2,29,33)(H,30,35)(H,31,34)(H,32,37)/t20-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=125.7 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.617 g/mol
• logS: -5.39409
• SlogP: 1.38304
• Reactive groups: 0

Topological Properties

• Globularity: 0.179513
• Sterimol/B1: 2.43828
• Sterimol/B2: 5.10179
• Sterimol/B3: 8.68654
• Sterimol/B4: 8.71328
• Sterimol/L: 18.9683

Surface and Volume Properties

• Accessible surface: 874.397
• Positive charged surface: 578.019
• Negative charged surface: 296.378
• Volume: 516.625
• Hydrophobic surface: 628.516
• Hydrophilic surface: 245.881

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0