ANALYTICONDISCOVERY-ZINC04236907

MMsINC code: MMs00032744

• Type: Neutral
• Formula: C₃₁H₃₉NO₆
• SMILES: O1C2CCC3(C(CCC(O)C3CC(=O)NCc3cc4OCOc4cc3)C2(COC1Cc1ccccc1)C)C
• InChI: InChI=1/C31H39NO6/c1-30-13-12-27-31(2,18-35-29(38-27)15-20-6-4-3-5-7-20)26(30)11-9-23(33)22(30)16-28(34)32-17-21-8-10-24-25(14-21)37-19-36-24/h3-8,10,14,22-23,26-27,29,33H,9,11-13,15-19H2,1-2H3,(H,32,34)/t22-,23-,26-,27-,29-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=170.811 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.654 g/mol
• logS: -5.43678
• SlogP: 4.86567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0742206
• Sterimol/B1: 2.61864
• Sterimol/B2: 5.55807
• Sterimol/B3: 5.9313
• Sterimol/B4: 6.08555
• Sterimol/L: 22.4933

Surface and Volume Properties

• Accessible surface: 809.857
• Positive charged surface: 563.906
• Negative charged surface: 245.951
• Volume: 502.375
• Hydrophobic surface: 642.747
• Hydrophilic surface: 167.11

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0