ANALYTICONDISCOVERY-ZINC04236609

MMsINC code: MMs00032486

• Type: Neutral
• Formula: C₂₇H₄₆N₂O₆
• SMILES: O(C(=O)NC1CCCCC1)C1CCC2(C(CCC(O)C2CC(=O)N2CCCC2CO)C1(CO)C)C
• InChI: InChI=1/C27H46N2O6/c1-26-13-12-23(35-25(34)28-18-7-4-3-5-8-18)27(2,17-31)22(26)11-10-21(32)20(26)15-24(33)29-14-6-9-19(29)16-30/h18-23,30-32H,3-17H2,1-2H3,(H,28,34)/t19-,20+,21+,22+,23+,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=181.931 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.673 g/mol
• logS: -3.3314
• SlogP: 2.9731
• Reactive groups: 0

Topological Properties

• Globularity: 0.0629352
• Sterimol/B1: 2.44178
• Sterimol/B2: 4.28123
• Sterimol/B3: 4.57216
• Sterimol/B4: 6.56086
• Sterimol/L: 22.2879

Surface and Volume Properties

• Accessible surface: 784.684
• Positive charged surface: 632.697
• Negative charged surface: 151.988
• Volume: 485.125
• Hydrophobic surface: 585.356
• Hydrophilic surface: 199.328

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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