NCID-ZINC04556666

MMsINC code: MMs02391197

• Type: Neutral
• Formula: C₁₈H₃₅N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)CC(C)C)CC(C)C
• InChI: InChI=1/C18H35N3O4/c1-10(2)7-13(19)16(22)20-14(8-11(3)4)17(23)21-15(18(24)25)9-12(5)6/h10-15H,7-9,19H2,1-6H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=90.0794 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.495 g/mol
• logS: -4.30114
• SlogP: 1.5062
• Reactive groups: 0

Topological Properties

• Globularity: 0.130971
• Sterimol/B1: 2.10023
• Sterimol/B2: 4.71259
• Sterimol/B3: 5.25841
• Sterimol/B4: 8.50671
• Sterimol/L: 17.5669

Surface and Volume Properties

• Accessible surface: 668.065
• Positive charged surface: 466.805
• Negative charged surface: 201.26
• Volume: 370
• Hydrophobic surface: 371.873
• Hydrophilic surface: 296.192

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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