BACHEM-ZINC04598914

MMsINC code: MMs00484789

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C20H30N2O5/c1-13(2)10-16(18(23)21-17(19(24)25)11-14(3)4)22-20(26)27-12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=66.4351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.469 g/mol
• logS: -4.89508
• SlogP: 3.2094
• Reactive groups: 0

Topological Properties

• Globularity: 0.103222
• Sterimol/B1: 2.05998
• Sterimol/B2: 4.5448
• Sterimol/B3: 5.31272
• Sterimol/B4: 9.51575
• Sterimol/L: 18.7145

Surface and Volume Properties

• Accessible surface: 702.325
• Positive charged surface: 452.935
• Negative charged surface: 249.389
• Volume: 378.625
• Hydrophobic surface: 464.309
• Hydrophilic surface: 238.016

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