NCID-ZINC05941506

MMsINC code: MMs02512504

• Type: Neutral
• Formula: C₂₇H₃₇N₅O₆
• SMILES: O1C(COC(=O)CCCCCCCCCCOc2ccccc2)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C27H37N5O6/c1-20-18-32(27(35)29-26(20)34)24-17-22(30-31-28)23(38-24)19-37-25(33)15-11-6-4-2-3-5-7-12-16-36-21-13-9-8-10-14-21/h8-10,13-14,18,22-24H,2-7,11-12,15-17,19H2,1H3,(H,29,34,35)/t22-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=63.9971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.622 g/mol
• logS: -6.18033
• SlogP: 5.369
• Reactive groups: 1

Topological Properties

• Globularity: 0.00898501
• Sterimol/B1: 2.51479
• Sterimol/B2: 2.55041
• Sterimol/B3: 4.8072
• Sterimol/B4: 10.7746
• Sterimol/L: 29.5715

Surface and Volume Properties

• Accessible surface: 932.868
• Positive charged surface: 615.675
• Negative charged surface: 317.193
• Volume: 506.75
• Hydrophobic surface: 685.421
• Hydrophilic surface: 247.447

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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: 3
• Oprea's lead like rule: 0