AURORAFEINCHEMIE-ZINC04089153

MMsINC code: MMs00468364

• Type: Neutral
• Formula: C₁₈H₃₁N₃O₆
• SMILES: OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)CC(C)C)CC(O)=O
• InChI: InChI=1/C18H31N3O6/c1-10(2)7-13(19)17(25)20-9-11-3-5-12(6-4-11)16(24)21-14(18(26)27)8-15(22)23/h10-14H,3-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)/t11-,12-,13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=50.0891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.461 g/mol
• logS: -1.84879
• SlogP: 0.3265
• Reactive groups: 0

Topological Properties

• Globularity: 0.0452719
• Sterimol/B1: 3.69947
• Sterimol/B2: 3.7685
• Sterimol/B3: 3.95651
• Sterimol/B4: 7.43111
• Sterimol/L: 19.5374

Surface and Volume Properties

• Accessible surface: 684.827
• Positive charged surface: 475.638
• Negative charged surface: 209.188
• Volume: 368
• Hydrophobic surface: 357.939
• Hydrophilic surface: 326.888

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0