ANALYTICONDISCOVERY-ZINC04221872

MMsINC code: MMs00030260

• Type: Neutral
• Formula: C₂₃H₃₆N₄O₇
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1(O)CC(NC(=O)C(NC)C(C)C)C(O)C(O)C1)C(=O)N
• InChI: InChI=1/C23H36N4O7/c1-12(2)18(25-3)21(31)26-16-10-23(33,11-17(28)19(16)29)22(32)27-15(20(24)30)9-13-5-7-14(34-4)8-6-13/h5-8,12,15-19,25,28-29,33H,9-11H2,1-4H3,(H2,24,30)(H,26,31)(H,27,32)/t15-,16-,17+,18-,19+,23-/m0/s1

Potential Energy
Epot(MMFF94)=140.544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.562 g/mol
• logS: -2.53644
• SlogP: -1.81673
• Reactive groups: 0

Topological Properties

• Globularity: 0.0643421
• Sterimol/B1: 2.24415
• Sterimol/B2: 5.83998
• Sterimol/B3: 5.98468
• Sterimol/B4: 7.24731
• Sterimol/L: 19.4544

Surface and Volume Properties

• Accessible surface: 763.657
• Positive charged surface: 560.412
• Negative charged surface: 203.245
• Volume: 454
• Hydrophobic surface: 470.031
• Hydrophilic surface: 293.626

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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