PUBCHEM-ZINC05138316

MMsINC code: MMs03210303

• Type: Neutral
• Formula: C₁₈H₃₁N₃O₆
• SMILES: OC(=O)C(NC(=O)C1N(CCC1)C(=O)C(CC(C)C)CC(=O)NO)C(C)C
• InChI: InChI=1/C18H31N3O6/c1-10(2)8-12(9-14(22)20-27)17(24)21-7-5-6-13(21)16(23)19-15(11(3)4)18(25)26/h10-13,15,27H,5-9H2,1-4H3,(H,19,23)(H,20,22)(H,25,26)/t12-,13+,15+/m1/s1

Potential Energy
Epot(MMFF94)=115.273 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.461 g/mol
• logS: -2.70188
• SlogP: 0.7606
• Reactive groups: 0

Topological Properties

• Globularity: 0.147048
• Sterimol/B1: 2.02614
• Sterimol/B2: 2.39231
• Sterimol/B3: 6.21459
• Sterimol/B4: 9.31369
• Sterimol/L: 17.272

Surface and Volume Properties

• Accessible surface: 644.465
• Positive charged surface: 458.026
• Negative charged surface: 186.439
• Volume: 366.875
• Hydrophobic surface: 361.767
• Hydrophilic surface: 282.698

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