PUBCHEM-ZINC05759527

MMsINC code: MMs03373375

• Type: Neutral
• Formula: C₁₈H₃₄N₄O₅
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)C(O)C(N)CCCCN)CC(C)C
• InChI: InChI=1/C18H34N4O5/c1-11(2)10-13(17(25)22-9-5-7-14(22)18(26)27)21-16(24)15(23)12(20)6-3-4-8-19/h11-15,23H,3-10,19-20H2,1-2H3,(H,21,24)(H,26,27)/t12-,13+,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=97.6519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.493 g/mol
• logS: -1.72282
• SlogP: -0.5899
• Reactive groups: 0

Topological Properties

• Globularity: 0.068396
• Sterimol/B1: 2.51982
• Sterimol/B2: 2.52653
• Sterimol/B3: 5.538
• Sterimol/B4: 9.84166
• Sterimol/L: 18.4965

Surface and Volume Properties

• Accessible surface: 681.4
• Positive charged surface: 512.403
• Negative charged surface: 168.996
• Volume: 380.375
• Hydrophobic surface: 386.777
• Hydrophilic surface: 294.623

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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