ANALYTICONDISCOVERY-ZINC04236902

MMsINC code: MMs00032741

• Type: Neutral
• Formula: C₂₈H₃₇NO₅
• SMILES: O1C2CCC3(C(CCC(O)C3CC(=O)NCc3occc3)C2(COC1Cc1ccccc1)C)C
• InChI: InChI=1/C28H37NO5/c1-27-13-12-24-28(2,18-33-26(34-24)15-19-7-4-3-5-8-19)23(27)11-10-22(30)21(27)16-25(31)29-17-20-9-6-14-32-20/h3-9,14,21-24,26,30H,10-13,15-18H2,1-2H3,(H,29,31)/t21-,22-,23+,24-,26-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=128.436 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.606 g/mol
• logS: -5.23325
• SlogP: 4.72997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0768126
• Sterimol/B1: 3.26252
• Sterimol/B2: 5.214
• Sterimol/B3: 5.52943
• Sterimol/B4: 5.64381
• Sterimol/L: 20.7829

Surface and Volume Properties

• Accessible surface: 757.659
• Positive charged surface: 492.125
• Negative charged surface: 265.534
• Volume: 460.875
• Hydrophobic surface: 628.038
• Hydrophilic surface: 129.621

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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