NCID-ZINC05274110

MMsINC code: MMs02450761

• Type: Neutral
• Formula: C₁₅H₂₆N₄O₈
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(N)C(C)C)CO)CCC(O)=O
• InChI: InChI=1/C15H26N4O8/c1-7(2)12(16)14(25)17-5-10(21)18-9(6-20)13(24)19-8(15(26)27)3-4-11(22)23/h7-9,12,20H,3-6,16H2,1-2H3,(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27)/t8-,9+,12+/m0/s1

Potential Energy
Epot(MMFF94)=78.6729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.393 g/mol
• logS: -0.40319
• SlogP: -3.0028
• Reactive groups: 0

Topological Properties

• Globularity: 0.0311747
• Sterimol/B1: 2.52586
• Sterimol/B2: 3.89078
• Sterimol/B3: 4.35204
• Sterimol/B4: 6.39326
• Sterimol/L: 19.8429

Surface and Volume Properties

• Accessible surface: 670.418
• Positive charged surface: 446.938
• Negative charged surface: 223.48
• Volume: 347.75
• Hydrophobic surface: 248.798
• Hydrophilic surface: 421.62

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0