IBS-ZINC02127347

MMsINC code: MMs01791803

• Type: Neutral
• Formula: C₃₁H₄₀N₂O₇
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC(=O)NCc1ncccc1
• InChI: InChI=1/C31H40N2O7/c1-29-12-10-21(34)15-19(29)6-7-22-23-11-13-31(39,30(23,2)16-24(35)28(22)29)25(36)18-40-27(38)9-8-26(37)33-17-20-5-3-4-14-32-20/h3-5,14-15,22-24,28,35,39H,6-13,16-18H2,1-2H3,(H,33,37)/t22-,23+,24-,28+,29-,30+,31-/m1/s1

Potential Energy
Epot(MMFF94)=171.036 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.668 g/mol
• logS: -4.14457
• SlogP: 3.0905
• Reactive groups: 1

Topological Properties

• Globularity: 0.0386577
• Sterimol/B1: 2.54288
• Sterimol/B2: 2.65388
• Sterimol/B3: 5.73445
• Sterimol/B4: 7.61351
• Sterimol/L: 26.9518

Surface and Volume Properties

• Accessible surface: 851.166
• Positive charged surface: 584.716
• Negative charged surface: 266.45
• Volume: 521.75
• Hydrophobic surface: 606.524
• Hydrophilic surface: 244.642

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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