CHEMDIV-ZINC04270587

MMsINC code: MMs00932925

• 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)=74.863 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: 0.0425562
• Sterimol/B1: 3.78512
• Sterimol/B2: 4.03237
• Sterimol/B3: 5.234
• Sterimol/B4: 6.80926
• Sterimol/L: 21.1576

Surface and Volume Properties

• Accessible surface: 746.776
• Positive charged surface: 494.654
• Negative charged surface: 252.122
• Volume: 400.625
• Hydrophobic surface: 503.19
• Hydrophilic surface: 243.586

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