AURORAFEINCHEMIE-ZINC03838495

MMsINC code: MMs00456621

• Type: Neutral
• Formula: C₁₈H₃₁N₃O₆
• SMILES: OC1C(NC(=O)C(NC)C(C)C)C=C(CC1O)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C18H31N3O6/c1-8(2)13(19-5)17(25)20-11-6-10(7-12(22)15(11)23)16(24)21-14(9(3)4)18(26)27/h6,8-9,11-15,19,22-23H,7H2,1-5H3,(H,20,25)(H,21,24)(H,26,27)/t11-,12-,13+,14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=84.5792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.461 g/mol
• logS: -1.30105
• SlogP: -1.0075
• Reactive groups: 0

Topological Properties

• Globularity: 0.0963305
• Sterimol/B1: 2.11978
• Sterimol/B2: 2.86571
• Sterimol/B3: 5.65153
• Sterimol/B4: 8.09816
• Sterimol/L: 17.4172

Surface and Volume Properties

• Accessible surface: 658.904
• Positive charged surface: 466.229
• Negative charged surface: 192.675
• Volume: 368.375
• Hydrophobic surface: 347.145
• Hydrophilic surface: 311.759

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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