AURORAFEINCHEMIE-ZINC04084422

MMsINC code: MMs00467777

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₆
• SMILES: O(C)c1ccc(N2CC(CC2=O)C(=O)NC(C(C)C)C(=O)NCC(O)=O)cc1
• InChI: InChI=1/C19H25N3O6/c1-11(2)17(19(27)20-9-16(24)25)21-18(26)12-8-15(23)22(10-12)13-4-6-14(28-3)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H,20,27)(H,21,26)(H,24,25)/t12-,17+/m1/s1

Potential Energy
Epot(MMFF94)=84.0377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.424 g/mol
• logS: -2.39033
• SlogP: 0.3897
• Reactive groups: 0

Topological Properties

• Globularity: 0.0930993
• Sterimol/B1: 2.15863
• Sterimol/B2: 2.59161
• Sterimol/B3: 6.83705
• Sterimol/B4: 7.88737
• Sterimol/L: 19.2938

Surface and Volume Properties

• Accessible surface: 662.365
• Positive charged surface: 444.088
• Negative charged surface: 218.278
• Volume: 361
• Hydrophobic surface: 424.257
• Hydrophilic surface: 238.108

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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