NCID-ZINC05706852

MMsINC code: MMs02487655

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NCC(OC)=O
• InChI: InChI=1/C21H29N3O6/c1-14(2)18(20(27)22-12-17(25)29-3)23-19(26)16-10-7-11-24(16)21(28)30-13-15-8-5-4-6-9-15/h4-6,8-9,14,16,18H,7,10-13H2,1-3H3,(H,22,27)(H,23,26)/t16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=83.0381 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.478 g/mol
• logS: -3.53828
• SlogP: 1.484
• Reactive groups: 1

Topological Properties

• Globularity: 0.058022
• Sterimol/B1: 2.46834
• Sterimol/B2: 3.85899
• Sterimol/B3: 4.71022
• Sterimol/B4: 7.9633
• Sterimol/L: 22.9695

Surface and Volume Properties

• Accessible surface: 741.731
• Positive charged surface: 526.524
• Negative charged surface: 215.208
• Volume: 402.125
• Hydrophobic surface: 576.087
• Hydrophilic surface: 165.644

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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