CHEMSTAR-ZINC04016601

MMsINC code: MMs01087609

• 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)=125.119 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: 0.159195
• Sterimol/B1: 4.77222
• Sterimol/B2: 5.64295
• Sterimol/B3: 7.32754
• Sterimol/B4: 8.50202
• Sterimol/L: 19.0791

Surface and Volume Properties

• Accessible surface: 844.344
• Positive charged surface: 558.771
• Negative charged surface: 285.573
• Volume: 516.625
• Hydrophobic surface: 608.066
• Hydrophilic surface: 236.278

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