PUBCHEM-ZINC06486953

MMsINC code: MMs03761781

• Type: Neutral
• Formula: C₂₀H₂₈N₄O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)CNC(=O)C1N(CCC1)C)C)C(O)=O
• InChI: InChI=1/C20H28N4O6/c1-12(22-17(26)11-21-19(28)16-4-3-9-24(16)2)18(27)23-15(20(29)30)10-13-5-7-14(25)8-6-13/h5-8,12,15-16,25H,3-4,9-11H2,1-2H3,(H,21,28)(H,22,26)(H,23,27)(H,29,30)/t12-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=101.283 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.466 g/mol
• logS: -2.34899
• SlogP: -0.78083
• Reactive groups: 0

Topological Properties

• Globularity: 0.054518
• Sterimol/B1: 2.19185
• Sterimol/B2: 2.97887
• Sterimol/B3: 5.39392
• Sterimol/B4: 9.12801
• Sterimol/L: 19.0119

Surface and Volume Properties

• Accessible surface: 736.623
• Positive charged surface: 506.438
• Negative charged surface: 230.185
• Volume: 393.5
• Hydrophobic surface: 469.91
• Hydrophilic surface: 266.713

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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