PUBCHEM-ZINC00930812

MMsINC code: MMs02743517

• Type: Neutral
• Formula: C₃₀H₃₃N₃O₅
• SMILES: O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)Cc1cccnc1)cccc2
• InChI: InChI=1/C30H33N3O5/c1-36-24-15-13-22(14-16-24)28(29(34)32-23-9-3-2-4-10-23)33(19-21-8-7-17-31-18-21)30(35)27-20-37-25-11-5-6-12-26(25)38-27/h5-8,11-18,23,27-28H,2-4,9-10,19-20H2,1H3,(H,32,34)/t27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=222.308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.61 g/mol
• logS: -5.67281
• SlogP: 4.8109
• Reactive groups: 0

Topological Properties

• Globularity: 0.0821039
• Sterimol/B1: 2.56974
• Sterimol/B2: 3.06714
• Sterimol/B3: 4.9331
• Sterimol/B4: 13.9147
• Sterimol/L: 19.8092

Surface and Volume Properties

• Accessible surface: 793.78
• Positive charged surface: 560.329
• Negative charged surface: 233.451
• Volume: 496.125
• Hydrophobic surface: 719.363
• Hydrophilic surface: 74.417

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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