SIAL-ZINC04545856

MMsINC code: MMs03921964

• Type: Neutral
• Formula: C₁₄H₂₅N₇O₇
• SMILES: OC(=O)C(NC(=O)CNC(=O)C(NC(=O)CN)CCCNC(N)=N)CC(O)=O
• InChI: InChI=1/C14H25N7O7/c15-5-9(22)20-7(2-1-3-18-14(16)17)12(26)19-6-10(23)21-8(13(27)28)4-11(24)25/h7-8H,1-6,15H2,(H,19,26)(H,20,22)(H,21,23)(H,24,25)(H,27,28)(H4,16,17,18)/t7-,8+/m1/s1

Potential Energy
Epot(MMFF94)=38.8601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.396 g/mol
• logS: -0.39729
• SlogP: -4.14653
• Reactive groups: 0

Topological Properties

• Globularity: 0.050314
• Sterimol/B1: 2.56199
• Sterimol/B2: 4.40275
• Sterimol/B3: 5.09462
• Sterimol/B4: 7.15528
• Sterimol/L: 19.1091

Surface and Volume Properties

• Accessible surface: 700.947
• Positive charged surface: 496.663
• Negative charged surface: 204.284
• Volume: 350.5
• Hydrophobic surface: 207.229
• Hydrophilic surface: 493.718

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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