CHEMSTAR-ZINC04091741

MMsINC code: MMs01102085

• Type: Neutral
• Formula: C₂₇H₃₅N₅O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)CNC(=O)CNC(OC(C)(C)C)=O)Cc1ccccc1)C(=O)N
• InChI: InChI=1/C27H35N5O7/c1-27(2,3)39-26(38)30-15-22(34)29-16-23(35)31-21(14-17-7-5-4-6-8-17)25(37)32-20(24(28)36)13-18-9-11-19(33)12-10-18/h4-12,20-21,33H,13-16H2,1-3H3,(H2,28,36)(H,29,34)(H,30,38)(H,31,35)(H,32,37)/t20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=129.979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.605 g/mol
• logS: -4.91462
• SlogP: 0.27314
• Reactive groups: 0

Topological Properties

• Globularity: 0.0742619
• Sterimol/B1: 5.28931
• Sterimol/B2: 5.37195
• Sterimol/B3: 5.4748
• Sterimol/B4: 7.01099
• Sterimol/L: 22.6587

Surface and Volume Properties

• Accessible surface: 890.298
• Positive charged surface: 575.742
• Negative charged surface: 314.556
• Volume: 507.25
• Hydrophobic surface: 542.018
• Hydrophilic surface: 348.28

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0