ENAMINE-ZINC04828016

MMsINC code: MMs01553961

• Type: Neutral
• Formula: C₂₀H₂₈N₂O₅
• SMILES: O(CC)c1ccccc1C(=O)NCC(OCC(=O)NC1CCCCC1C)=O
• InChI: InChI=1/C20H28N2O5/c1-3-26-17-11-7-5-9-15(17)20(25)21-12-19(24)27-13-18(23)22-16-10-6-4-8-14(16)2/h5,7,9,11,14,16H,3-4,6,8,10,12-13H2,1-2H3,(H,21,25)(H,22,23)/t14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=78.8802 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.453 g/mol
• logS: -4.16225
• SlogP: 2.0532
• Reactive groups: 1

Topological Properties

• Globularity: 0.0234603
• Sterimol/B1: 1.99945
• Sterimol/B2: 3.48466
• Sterimol/B3: 4.15035
• Sterimol/B4: 8.57147
• Sterimol/L: 21.3347

Surface and Volume Properties

• Accessible surface: 703.675
• Positive charged surface: 497.176
• Negative charged surface: 206.499
• Volume: 365.375
• Hydrophobic surface: 534.6
• Hydrophilic surface: 169.075

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