PUBCHEM-ZINC06096500

MMsINC code: MMs03542598

• Type: Neutral
• Formula: C₂₀H₂₄N₄O₆
• SMILES: OC(C(NCC(=O)NC(=O)C(N)Cc1ccccc1)CO)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C20H24N4O6/c21-16(10-13-4-2-1-3-5-13)20(28)23-18(26)11-22-17(12-25)19(27)14-6-8-15(9-7-14)24(29)30/h1-9,16-17,19,22,25,27H,10-12,21H2,(H,23,26,28)/t16-,17+,19+/m0/s1

Potential Energy
Epot(MMFF94)=166.503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.434 g/mol
• logS: -3.59114
• SlogP: -0.11303
• Reactive groups: 0

Topological Properties

• Globularity: 0.0815296
• Sterimol/B1: 3.2029
• Sterimol/B2: 5.39804
• Sterimol/B3: 6.16834
• Sterimol/B4: 6.83775
• Sterimol/L: 17.5688

Surface and Volume Properties

• Accessible surface: 695.743
• Positive charged surface: 396.31
• Negative charged surface: 299.433
• Volume: 378.375
• Hydrophobic surface: 424.385
• Hydrophilic surface: 271.358

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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