CHEMDIV-ZINC04991921

MMsINC code: MMs00977149

• Type: Neutral
• Formula: C₂₂H₃₁N₃O₅
• SMILES: O(CC)C(=O)N1CCC(NC(=O)c2cc(ccc2CO)C(=O)NC2CCCC2)CC1
• InChI: InChI=1/C22H31N3O5/c1-2-30-22(29)25-11-9-18(10-12-25)24-21(28)19-13-15(7-8-16(19)14-26)20(27)23-17-5-3-4-6-17/h7-8,13,17-18,26H,2-6,9-12,14H2,1H3,(H,23,27)(H,24,28)

Potential Energy
Epot(MMFF94)=42.0071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.506 g/mol
• logS: -3.42707
• SlogP: 2.4684
• Reactive groups: 0

Topological Properties

• Globularity: 0.0524749
• Sterimol/B1: 2.28337
• Sterimol/B2: 2.8695
• Sterimol/B3: 6.35363
• Sterimol/B4: 9.46121
• Sterimol/L: 21.4513

Surface and Volume Properties

• Accessible surface: 751.269
• Positive charged surface: 556.406
• Negative charged surface: 194.863
• Volume: 406.125
• Hydrophobic surface: 579.27
• Hydrophilic surface: 171.999

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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