PUBCHEM-ZINC04762972

MMsINC code: MMs03167825

• Type: Neutral
• Formula: C₁₈H₃₅N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)C(CC)C)C(CC)C)C(CC)C
• InChI: InChI=1/C18H35N3O4/c1-7-10(4)13(19)16(22)20-14(11(5)8-2)17(23)21-15(18(24)25)12(6)9-3/h10-15H,7-9,19H2,1-6H3,(H,20,22)(H,21,23)(H,24,25)/t10-,11-,12-,13+,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=94.713 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.495 g/mol
• logS: -3.36079
• SlogP: 1.5062
• Reactive groups: 0

Topological Properties

• Globularity: 0.0992828
• Sterimol/B1: 3.28394
• Sterimol/B2: 3.42714
• Sterimol/B3: 5.45297
• Sterimol/B4: 5.91138
• Sterimol/L: 18.2502

Surface and Volume Properties

• Accessible surface: 630.56
• Positive charged surface: 432.041
• Negative charged surface: 198.519
• Volume: 368.25
• Hydrophobic surface: 355.964
• Hydrophilic surface: 274.596

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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