PUBCHEM-ZINC05978287

MMsINC code: MMs03473643

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₇
• SMILES: O(C(=O)C)c1ccc(cc1)C1NC(C2C1C(=O)N(CCCC)C2=O)(C(O)=O)CO
• InChI: InChI=1/C20H24N2O7/c1-3-4-9-22-17(25)14-15(18(22)26)20(10-23,19(27)28)21-16(14)12-5-7-13(8-6-12)29-11(2)24/h5-8,14-16,21,23H,3-4,9-10H2,1-2H3,(H,27,28)/t14-,15+,16+,20-/m1/s1

Potential Energy
Epot(MMFF94)=93.1785 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.419 g/mol
• logS: -2.58093
• SlogP: 0.5687
• Reactive groups: 0

Topological Properties

• Globularity: 0.0925395
• Sterimol/B1: 2.11693
• Sterimol/B2: 2.92697
• Sterimol/B3: 4.96631
• Sterimol/B4: 10.6382
• Sterimol/L: 18.1118

Surface and Volume Properties

• Accessible surface: 665.027
• Positive charged surface: 422.118
• Negative charged surface: 242.909
• Volume: 367
• Hydrophobic surface: 408.075
• Hydrophilic surface: 256.952

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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