NCID-ZINC05706603

MMsINC code: MMs02487319

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(CCCC)C(O)=O
• InChI: InChI=1/C20H30N2O5/c1-3-5-12-16(18(23)21-17(19(24)25)13-6-4-2)22-20(26)27-14-15-10-8-7-9-11-15/h7-11,16-17H,3-6,12-14H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=43.438 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.469 g/mol
• logS: -4.89508
• SlogP: 3.4976
• Reactive groups: 0

Topological Properties

• Globularity: 0.060149
• Sterimol/B1: 2.49347
• Sterimol/B2: 2.6422
• Sterimol/B3: 5.1517
• Sterimol/B4: 11.0147
• Sterimol/L: 19.3864

Surface and Volume Properties

• Accessible surface: 725.095
• Positive charged surface: 483.237
• Negative charged surface: 241.858
• Volume: 379.625
• Hydrophobic surface: 507.381
• Hydrophilic surface: 217.714

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