ACROSORGANICS-ZINC04015708

MMsINC code: MMs00016508

• Type: Neutral
• Formula: C₃₈H₃₅N₅O₆
• SMILES: O1C(COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)C(O)CC1n1c2ncnc(NC(=O)c3ccccc3)c2nc1
• InChI: InChI=1/C38H35N5O6/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-22-32-31(44)21-33(49-32)43-24-41-34-35(39-23-40-36(34)43)42-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33,44H,21-22H2,1-2H3,(H,39,40,42,45)/t31-,32+,33+/m0/s1

Potential Energy
Epot(MMFF94)=229.525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 657.727 g/mol
• logS: -9.36574
• SlogP: 6.1599
• Reactive groups: 0

Topological Properties

• Globularity: 0.154076
• Sterimol/B1: 2.32122
• Sterimol/B2: 4.51036
• Sterimol/B3: 8.72209
• Sterimol/B4: 11.7705
• Sterimol/L: 23.1665

Surface and Volume Properties

• Accessible surface: 1017.97
• Positive charged surface: 694.42
• Negative charged surface: 323.553
• Volume: 615.75
• Hydrophobic surface: 825.019
• Hydrophilic surface: 192.951

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0