ANALYTICONDISCOVERY-ZINC04236711

MMsINC code: MMs00032582

• Type: Neutral
• Formula: C₂₇H₄₀N₂O₆
• SMILES: O1CCN(CC1)C(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)Nc1ccc(cc1)C)CC2)C
• InChI: InChI=1/C27H40N2O6/c1-18-4-6-19(7-5-18)28-25(33)35-23-10-11-26(2)20(16-24(32)29-12-14-34-15-13-29)21(31)8-9-22(26)27(23,3)17-30/h4-7,20-23,30-31H,8-17H2,1-3H3,(H,28,33)/t20-,21-,22+,23-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=228.111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.625 g/mol
• logS: -4.09968
• SlogP: 3.34682
• Reactive groups: 0

Topological Properties

• Globularity: 0.0676075
• Sterimol/B1: 2.53553
• Sterimol/B2: 3.16423
• Sterimol/B3: 5.07725
• Sterimol/B4: 8.38806
• Sterimol/L: 22.1262

Surface and Volume Properties

• Accessible surface: 772.296
• Positive charged surface: 575.727
• Negative charged surface: 196.569
• Volume: 470.75
• Hydrophobic surface: 600.4
• Hydrophilic surface: 171.896

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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