ANALYTICONDISCOVERY-ZINC04236913

MMsINC code: MMs00032750

• Type: Neutral
• Formula: C₃₁H₄₁NO₅
• SMILES: O1C2CCC3(C(CCC(O)C3CC(=O)NCc3ccc(OC)cc3)C2(COC1Cc1ccccc1)C)C
• InChI: InChI=1/C31H41NO5/c1-30-16-15-27-31(2,20-36-29(37-27)17-21-7-5-4-6-8-21)26(30)14-13-25(33)24(30)18-28(34)32-19-22-9-11-23(35-3)12-10-22/h4-12,24-27,29,33H,13-20H2,1-3H3,(H,32,34)/t24-,25-,26-,27-,29-,30+,31-/m1/s1

Potential Energy
Epot(MMFF94)=173.137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.671 g/mol
• logS: -5.53206
• SlogP: 5.14557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0601371
• Sterimol/B1: 2.81705
• Sterimol/B2: 2.93817
• Sterimol/B3: 6.28272
• Sterimol/B4: 8.71821
• Sterimol/L: 23.4607

Surface and Volume Properties

• Accessible surface: 812.634
• Positive charged surface: 565.783
• Negative charged surface: 246.852
• Volume: 502.5
• Hydrophobic surface: 684.142
• Hydrophilic surface: 128.492

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0