NCID-ZINC04804368

MMsINC code: MMs02408616

• Type: Neutral
• Formula: C₂₈H₂₆ClN₅O₆
• SMILES: Clc1nc(nc2n(cnc12)C1OC(COC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)C1)NC(=O)C
• InChI: InChI=1/C28H26ClN5O6/c1-15-4-8-18(9-5-15)26(36)38-13-21-20(40-27(37)19-10-6-16(2)7-11-19)12-22(39-21)34-14-30-23-24(29)32-28(31-17(3)35)33-25(23)34/h4-11,14,20-22H,12-13H2,1-3H3,(H,31,32,33,35)/t20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=121.855 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.998 g/mol
• logS: -8.89665
• SlogP: 4.52054
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506367
• Sterimol/B1: 2.38734
• Sterimol/B2: 3.508
• Sterimol/B3: 5.62024
• Sterimol/B4: 15.8793
• Sterimol/L: 21.6165

Surface and Volume Properties

• Accessible surface: 892.35
• Positive charged surface: 509.456
• Negative charged surface: 382.894
• Volume: 502.625
• Hydrophobic surface: 698.185
• Hydrophilic surface: 194.165

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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: 2
• Oprea's lead like rule: 0