NCID-ZINC05892673

MMsINC code: MMs02510960

• Type: Neutral
• Formula: C₂₄H₂₅ClN₄O₈
• SMILES: Clc1cc2nc3n(nc(c3nc2cc1)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO)-c1ccccc1
• InChI: InChI=1/C24H25ClN4O8/c25-11-6-7-13-14(8-11)27-23-18(26-13)17(28-29(23)12-4-2-1-3-5-12)22(15(32)9-30)37-24-21(35)20(34)19(33)16(10-31)36-24/h1-8,15-16,19-22,24,30-35H,9-10H2/t15-,16+,19-,20-,21-,22-,24-/m1/s1

Potential Energy
Epot(MMFF94)=199.21 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.937 g/mol
• logS: -3.85091
• SlogP: -0.0716
• Reactive groups: 0

Topological Properties

• Globularity: 0.25167
• Sterimol/B1: 2.72037
• Sterimol/B2: 4.07353
• Sterimol/B3: 7.24066
• Sterimol/B4: 11.6869
• Sterimol/L: 15.6895

Surface and Volume Properties

• Accessible surface: 805.766
• Positive charged surface: 490.246
• Negative charged surface: 315.52
• Volume: 456.625
• Hydrophobic surface: 522.023
• Hydrophilic surface: 283.743

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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