NCID-ZINC04915406

MMsINC code: MMs02415697

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(O)=O
• InChI: InChI=1/C21H29N3O6/c1-14(2)11-16(19(27)22-12-18(25)26)23-20(28)17-9-6-10-24(17)21(29)30-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H,22,27)(H,23,28)(H,25,26)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=83.2348 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: 0.124735
• Sterimol/B1: 2.14565
• Sterimol/B2: 5.508
• Sterimol/B3: 5.53952
• Sterimol/B4: 6.68534
• Sterimol/L: 20.5999

Surface and Volume Properties

• Accessible surface: 739.891
• Positive charged surface: 494.974
• Negative charged surface: 244.917
• Volume: 398
• Hydrophobic surface: 508.101
• Hydrophilic surface: 231.79

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