NCID-ZINC05706854

MMsINC code: MMs02487657

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=82.4963 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: 0.0638216
• Sterimol/B1: 2.34112
• Sterimol/B2: 4.3154
• Sterimol/B3: 5.8402
• Sterimol/B4: 7.58945
• Sterimol/L: 21.7023

Surface and Volume Properties

• Accessible surface: 748.482
• Positive charged surface: 520.185
• Negative charged surface: 228.297
• Volume: 401
• Hydrophobic surface: 569.417
• Hydrophilic surface: 179.065

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