ANALYTICONDISCOVERY-ZINC04236724

MMsINC code: MMs00032591

• Type: Neutral
• Formula: C₂₈H₄₂N₂O₆
• SMILES: O(C(=O)Nc1ccc(cc1)C)C1CCC2(C(CCC(O)C2CC(=O)N2CCCC2CO)C1(CO)C)C
• InChI: InChI=1/C28H42N2O6/c1-18-6-8-19(9-7-18)29-26(35)36-24-12-13-27(2)21(15-25(34)30-14-4-5-20(30)16-31)22(33)10-11-23(27)28(24,3)17-32/h6-9,20-24,31-33H,4-5,10-17H2,1-3H3,(H,29,35)/t20-,21+,22+,23+,24+,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=220.847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.652 g/mol
• logS: -4.15804
• SlogP: 3.47132
• Reactive groups: 0

Topological Properties

• Globularity: 0.0613898
• Sterimol/B1: 3.60765
• Sterimol/B2: 3.91984
• Sterimol/B3: 4.43217
• Sterimol/B4: 7.03017
• Sterimol/L: 23.0314

Surface and Volume Properties

• Accessible surface: 790.718
• Positive charged surface: 591.23
• Negative charged surface: 199.488
• Volume: 486.75
• Hydrophobic surface: 594.344
• Hydrophilic surface: 196.374

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: 1
• Oprea's lead like rule: 1