NCID-ZINC05028522

MMsINC code: MMs02429671

• Type: Neutral
• Formula: C₂₅H₂₇N₅O₁₀
• SMILES: O(C(=O)CNC(=O)C1N(CC(O)C1)C(=O)CNC(=O)CNC(OCc1ccccc1)=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C25H27N5O10/c31-18-10-20(24(35)27-13-23(34)40-19-8-6-17(7-9-19)30(37)38)29(14-18)22(33)12-26-21(32)11-28-25(36)39-15-16-4-2-1-3-5-16/h1-9,18,20,31H,10-15H2,(H,26,32)(H,27,35)(H,28,36)/t18-,20+/m0/s1

Potential Energy
Epot(MMFF94)=136.128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.516 g/mol
• logS: -5.09835
• SlogP: -0.1128
• Reactive groups: 0

Topological Properties

• Globularity: 0.019052
• Sterimol/B1: 3.53287
• Sterimol/B2: 4.03431
• Sterimol/B3: 4.80596
• Sterimol/B4: 8.41705
• Sterimol/L: 29.9968

Surface and Volume Properties

• Accessible surface: 928.138
• Positive charged surface: 544.448
• Negative charged surface: 383.69
• Volume: 483.375
• Hydrophobic surface: 566.286
• Hydrophilic surface: 361.852

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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