AURORAFEINCHEMIE-ZINC04085289

MMsINC code: MMs00468039

• Type: Neutral
• Formula: C₂₁H₃₅N₃O₆
• SMILES: O(C(C)(C)C)C(=O)N1CCCC1C(=O)NCC1CCC(CC1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C21H35N3O6/c1-13(19(27)28)23-17(25)15-9-7-14(8-10-15)12-22-18(26)16-6-5-11-24(16)20(29)30-21(2,3)4/h13-16H,5-12H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/t13-,14-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=63.3618 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.526 g/mol
• logS: -2.72487
• SlogP: 1.8978
• Reactive groups: 0

Topological Properties

• Globularity: 0.0719532
• Sterimol/B1: 4.03113
• Sterimol/B2: 4.08601
• Sterimol/B3: 5.10731
• Sterimol/B4: 7.04212
• Sterimol/L: 20.7649

Surface and Volume Properties

• Accessible surface: 751.954
• Positive charged surface: 551.921
• Negative charged surface: 200.033
• Volume: 415.125
• Hydrophobic surface: 521.206
• Hydrophilic surface: 230.748

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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