PUBCHEM-ZINC05424717

MMsINC code: MMs03266136

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1[nH]cnc1)C(OC)=O)CO
• InChI: InChI=1/C18H22N4O6/c1-27-17(25)14(7-13-8-19-11-20-13)21-16(24)15(9-23)22-18(26)28-10-12-5-3-2-4-6-12/h2-6,8,11,14-15,23H,7,9-10H2,1H3,(H,19,20)(H,21,24)(H,22,26)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=63.5958 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.396 g/mol
• logS: -2.57254
• SlogP: 0.16367
• Reactive groups: 0

Topological Properties

• Globularity: 0.0521124
• Sterimol/B1: 2.00491
• Sterimol/B2: 3.95295
• Sterimol/B3: 3.97072
• Sterimol/B4: 10.4348
• Sterimol/L: 17.6809

Surface and Volume Properties

• Accessible surface: 678.868
• Positive charged surface: 479.771
• Negative charged surface: 199.097
• Volume: 356.75
• Hydrophobic surface: 484.901
• Hydrophilic surface: 193.967

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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