CHEMBLOCK-ZINC02867347

MMsINC code: MMs00533952

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₅
• SMILES: OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(CCCNC(=O)N)C(O)=O
• InChI: InChI=1/C21H27N3O5/c22-20(28)23-14-4-5-17(19(26)27)24-18(25)16-8-6-15(7-9-16)10-13-21(29)11-2-1-3-12-21/h6-9,17,29H,1-5,11-12,14H2,(H,24,25)(H,26,27)(H3,22,23,28)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=24.9241 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.463 g/mol
• logS: -4.22057
• SlogP: 1.36481
• Reactive groups: 0

Topological Properties

• Globularity: 0.0597724
• Sterimol/B1: 2.33347
• Sterimol/B2: 4.90207
• Sterimol/B3: 6.08347
• Sterimol/B4: 7.9099
• Sterimol/L: 18.7021

Surface and Volume Properties

• Accessible surface: 723.967
• Positive charged surface: 479.129
• Negative charged surface: 244.839
• Volume: 383.125
• Hydrophobic surface: 428.224
• Hydrophilic surface: 295.743

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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