PUBCHEM-ZINC00702974

MMsINC code: MMs02731305

• Type: Neutral
• Formula: C₃₁H₃₃N₃O₆
• SMILES: o1c2c(cc1C(=O)C=1C(N(CCCn3ccnc3)C(=O)C=1O)c1cc(OC)c(OCCC(C)C)cc1)cccc2
• InChI: InChI=1/C31H33N3O6/c1-20(2)11-16-39-24-10-9-22(18-25(24)38-3)28-27(29(35)26-17-21-7-4-5-8-23(21)40-26)30(36)31(37)34(28)14-6-13-33-15-12-32-19-33/h4-5,7-10,12,15,17-20,28,36H,6,11,13-14,16H2,1-3H3/t28-/m1/s1

Potential Energy
Epot(MMFF94)=110.541 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.62 g/mol
• logS: -7.61537
• SlogP: 6.0933
• Reactive groups: 1

Topological Properties

• Globularity: 0.205088
• Sterimol/B1: 5.00203
• Sterimol/B2: 5.24619
• Sterimol/B3: 5.94659
• Sterimol/B4: 10.4645
• Sterimol/L: 16.6121

Surface and Volume Properties

• Accessible surface: 837.106
• Positive charged surface: 576.996
• Negative charged surface: 254.055
• Volume: 521.75
• Hydrophobic surface: 636.177
• Hydrophilic surface: 200.929

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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