AURORAFEINCHEMIE-ZINC04073437

MMsINC code: MMs00466384

• Type: Neutral
• Formula: C₂₀H₃₅N₃O₇
• SMILES: O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)N1CCC(CC1)C(=O)NC(C(O)C)C(O)=O
• InChI: InChI=1/C20H35N3O7/c1-11(2)14(22-19(29)30-20(4,5)6)17(26)23-9-7-13(8-10-23)16(25)21-15(12(3)24)18(27)28/h11-15,24H,7-10H2,1-6H3,(H,21,25)(H,22,29)(H,27,28)/t12-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=83.8429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.514 g/mol
• logS: -2.22083
• SlogP: 0.7245
• Reactive groups: 0

Topological Properties

• Globularity: 0.054595
• Sterimol/B1: 3.28552
• Sterimol/B2: 3.8925
• Sterimol/B3: 4.97427
• Sterimol/B4: 6.79534
• Sterimol/L: 20.7834

Surface and Volume Properties

• Accessible surface: 708.052
• Positive charged surface: 495.882
• Negative charged surface: 212.17
• Volume: 406.75
• Hydrophobic surface: 408.574
• Hydrophilic surface: 299.478

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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