ANALYTICONDISCOVERY-ZINC04236605

MMsINC code: MMs00032482

• Type: Neutral
• Formula: C₂₈H₄₇N₃O₆
• SMILES: O(C(=O)NC1CCCCC1)C1CCC2(C(CCC(O)C2CC(=O)N2CC(NC(=O)C)CC2)C1(CO)C)C
• InChI: InChI=1/C28H47N3O6/c1-18(33)29-20-12-14-31(16-20)25(35)15-21-22(34)9-10-23-27(21,2)13-11-24(28(23,3)17-32)37-26(36)30-19-7-5-4-6-8-19/h19-24,32,34H,4-17H2,1-3H3,(H,29,33)(H,30,36)/t20-,21+,22+,23+,24+,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=183.278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.699 g/mol
• logS: -3.5121
• SlogP: 2.7268
• Reactive groups: 0

Topological Properties

• Globularity: 0.0417501
• Sterimol/B1: 3.48017
• Sterimol/B2: 4.65581
• Sterimol/B3: 4.67396
• Sterimol/B4: 5.20124
• Sterimol/L: 25.9951

Surface and Volume Properties

• Accessible surface: 836.592
• Positive charged surface: 647.72
• Negative charged surface: 188.873
• Volume: 506.75
• Hydrophobic surface: 622.331
• Hydrophilic surface: 214.261

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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