IBS-ZINC02130187

MMsINC code: MMs01792590

• Type: Neutral
• Formula: C₃₃H₄₁NO₉
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC(=O)NC(C(O)=O)c1ccccc1
• InChI: InChI=1/C33H41NO9/c1-31-14-12-21(35)16-20(31)8-9-22-23-13-15-33(42,32(23,2)17-24(36)28(22)31)25(37)18-43-27(39)11-10-26(38)34-29(30(40)41)19-6-4-3-5-7-19/h3-7,16,22-24,28-29,36,42H,8-15,17-18H2,1-2H3,(H,34,38)(H,40,41)/t22-,23-,24-,28+,29-,31-,32+,33-/m1/s1

Potential Energy
Epot(MMFF94)=184.141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 595.689 g/mol
• logS: -5.24563
• SlogP: 3.1503
• Reactive groups: 1

Topological Properties

• Globularity: 0.0440015
• Sterimol/B1: 2.68066
• Sterimol/B2: 4.88851
• Sterimol/B3: 5.37
• Sterimol/B4: 8.02117
• Sterimol/L: 23.0104

Surface and Volume Properties

• Accessible surface: 876.569
• Positive charged surface: 554.127
• Negative charged surface: 322.442
• Volume: 552.25
• Hydrophobic surface: 602.258
• Hydrophilic surface: 274.311

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0