ANALYTICONDISCOVERY-ZINC04236578

MMsINC code: MMs00032457

• Type: Neutral
• Formula: C₂₇H₄₀N₂O₆
• SMILES: O(C(=O)NCC=C)C1CCC2(C(CCC(O)C2CC(=O)NCc2ccccc2OC)C1(CO)C)C
• InChI: InChI=1/C27H40N2O6/c1-5-14-28-25(33)35-23-12-13-26(2)19(20(31)10-11-22(26)27(23,3)17-30)15-24(32)29-16-18-8-6-7-9-21(18)34-4/h5-9,19-20,22-23,30-31H,1,10-17H2,2-4H3,(H,28,33)(H,29,32)/t19-,20-,22+,23-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=185.64 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.625 g/mol
• logS: -3.93092
• SlogP: 3.4345
• Reactive groups: 0

Topological Properties

• Globularity: 0.0528485
• Sterimol/B1: 2.64698
• Sterimol/B2: 4.69667
• Sterimol/B3: 5.29429
• Sterimol/B4: 7.16607
• Sterimol/L: 22.9754

Surface and Volume Properties

• Accessible surface: 803.786
• Positive charged surface: 582.406
• Negative charged surface: 221.38
• Volume: 475.875
• Hydrophobic surface: 557.876
• Hydrophilic surface: 245.91

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0