NCID-ZINC05706794

MMsINC code: MMs02487560

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C20H30N2O5/c1-4-5-11-16(18(23)21-17(19(24)25)12-14(2)3)22-20(26)27-13-15-9-7-6-8-10-15/h6-10,14,16-17H,4-5,11-13H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=51.7576 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.469 g/mol
• logS: -4.89508
• SlogP: 3.3535
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689574
• Sterimol/B1: 2.47947
• Sterimol/B2: 3.32038
• Sterimol/B3: 4.99816
• Sterimol/B4: 10.6387
• Sterimol/L: 18.9842

Surface and Volume Properties

• Accessible surface: 706.301
• Positive charged surface: 460.317
• Negative charged surface: 245.985
• Volume: 377
• Hydrophobic surface: 475.887
• Hydrophilic surface: 230.414

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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