PUBCHEM-ZINC04099079

MMsINC code: MMs03091407

• Type: Neutral
• Formula: C₁₈H₃₅N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)CC(C)C)CCCC
• InChI: InChI=1/C18H35N3O4/c1-6-7-8-14(18(24)25)20-17(23)15(10-12(4)5)21-16(22)13(19)9-11(2)3/h11-15H,6-10,19H2,1-5H3,(H,20,23)(H,21,22)(H,24,25)/t13-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=78.4844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.495 g/mol
• logS: -4.30114
• SlogP: 1.6503
• Reactive groups: 0

Topological Properties

• Globularity: 0.141783
• Sterimol/B1: 2.46493
• Sterimol/B2: 3.80054
• Sterimol/B3: 6.58509
• Sterimol/B4: 7.96915
• Sterimol/L: 16.8509

Surface and Volume Properties

• Accessible surface: 678.828
• Positive charged surface: 487.97
• Negative charged surface: 190.858
• Volume: 373.375
• Hydrophobic surface: 393.943
• Hydrophilic surface: 284.885

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