CHEMDIV-ZINC04270581

MMsINC code: MMs00932921

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C21H29N3O6/c1-14(2)11-16(20(27)28)23-19(26)17-9-6-10-24(17)18(25)12-22-21(29)30-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H,22,29)(H,23,26)(H,27,28)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=82.5325 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.478 g/mol
• logS: -3.95462
• SlogP: 1.7857
• Reactive groups: 0

Topological Properties

• Globularity: 0.0753597
• Sterimol/B1: 2.20919
• Sterimol/B2: 2.31699
• Sterimol/B3: 6.87997
• Sterimol/B4: 10.6624
• Sterimol/L: 17.6066

Surface and Volume Properties

• Accessible surface: 745.023
• Positive charged surface: 503.405
• Negative charged surface: 241.618
• Volume: 401.375
• Hydrophobic surface: 508.845
• Hydrophilic surface: 236.178

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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