PUBCHEM-ZINC04517551

MMsINC code: MMs03127402

• Type: Neutral
• Formula: C₃₁H₃₁N₅O₅
• SMILES: O1C(COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)C(O)CC1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C31H31N5O5/c1-38-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(39-2)15-11-22)40-17-26-25(37)16-27(41-26)36-19-35-28-29(32)33-18-34-30(28)36/h3-15,18-19,25-27,37H,16-17H2,1-2H3,(H2,32,33,34)/t25-,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=204.82 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.619 g/mol
• logS: -7.11663
• SlogP: 4.4898
• Reactive groups: 0

Topological Properties

• Globularity: 0.274451
• Sterimol/B1: 2.51678
• Sterimol/B2: 4.45706
• Sterimol/B3: 8.75169
• Sterimol/B4: 11.2264
• Sterimol/L: 17.7415

Surface and Volume Properties

• Accessible surface: 848.003
• Positive charged surface: 622.85
• Negative charged surface: 225.153
• Volume: 517.25
• Hydrophobic surface: 625.477
• Hydrophilic surface: 222.526

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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