ANALYTICONDISCOVERY-ZINC04236590

MMsINC code: MMs00032469

• Type: Neutral
• Formula: C₂₆H₄₄N₂O₅
• SMILES: O(C(=O)NC1CCCCC1)C1CCC2(C(CCC(O)C2CC(=O)N2CCCC2)C1(CO)C)C
• InChI: InChI=1/C26H44N2O5/c1-25-13-12-22(33-24(32)27-18-8-4-3-5-9-18)26(2,17-29)21(25)11-10-20(30)19(25)16-23(31)28-14-6-7-15-28/h18-22,29-30H,3-17H2,1-2H3,(H,27,32)/t19-,20-,21+,22-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=173.427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.647 g/mol
• logS: -3.53394
• SlogP: 3.6122
• Reactive groups: 0

Topological Properties

• Globularity: 0.0500033
• Sterimol/B1: 2.79907
• Sterimol/B2: 4.51655
• Sterimol/B3: 5.14592
• Sterimol/B4: 6.9479
• Sterimol/L: 20.8978

Surface and Volume Properties

• Accessible surface: 754.581
• Positive charged surface: 603.06
• Negative charged surface: 151.521
• Volume: 460.375
• Hydrophobic surface: 593.431
• Hydrophilic surface: 161.15

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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