IBS-ZINC02160704

MMsINC code: MMs01797581

• Type: Neutral
• Formula: C₃₁H₄₂N₂O₇
• SMILES: OC1(CCC2C3C(C4(C(=CC(NOCC(=O)NCCc5ccc(O)cc5)=CC4)CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C31H42N2O7/c1-29-12-9-21(33-40-18-27(38)32-14-11-19-3-6-22(35)7-4-19)15-20(29)5-8-23-24-10-13-31(39,26(37)17-34)30(24,2)16-25(36)28(23)29/h3-4,6-7,9,15,23-25,28,33-36,39H,5,8,10-14,16-18H2,1-2H3,(H,32,38)/t23-,24+,25-,28+,29-,30+,31-/m1/s1

Potential Energy
Epot(MMFF94)=208.27 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.684 g/mol
• logS: -4.45294
• SlogP: 2.29197
• Reactive groups: 1

Topological Properties

• Globularity: 0.0414498
• Sterimol/B1: 2.13632
• Sterimol/B2: 3.74557
• Sterimol/B3: 6.65549
• Sterimol/B4: 6.9078
• Sterimol/L: 26.5407

Surface and Volume Properties

• Accessible surface: 868.667
• Positive charged surface: 610.313
• Negative charged surface: 258.354
• Volume: 528.875
• Hydrophobic surface: 581.796
• Hydrophilic surface: 286.871

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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