NCID-ZINC05432422

MMsINC code: MMs02461356

• Type: Neutral
• Formula: C₂₀H₂₈Cl₂N₆O₁₂
• SMILES: ClCCN(N=O)C(=O)NC1C(OC(=O)C)C(OC(=O)C)C(NC(=O)N(N=O)CCCl)C(OC(=O)C)C1OC(=O)C
• InChI: InChI=1/C20H28Cl2N6O12/c1-9(29)37-15-13(23-19(33)27(25-35)7-5-21)17(39-11(3)31)18(40-12(4)32)14(16(15)38-10(2)30)24-20(34)28(26-36)8-6-22/h13-18H,5-8H2,1-4H3,(H,23,33)(H,24,34)/t13-,14-,15-,16-,17+,18+

Potential Energy
Epot(MMFF94)=77.4744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 615.38 g/mol
• logS: -3.82634
• SlogP: 0.3276
• Reactive groups: 1

Topological Properties

• Globularity: 0.0606758
• Sterimol/B1: 2.15305
• Sterimol/B2: 3.76081
• Sterimol/B3: 4.06161
• Sterimol/B4: 12.5687
• Sterimol/L: 20.5471

Surface and Volume Properties

• Accessible surface: 823.703
• Positive charged surface: 386.344
• Negative charged surface: 437.36
• Volume: 494.75
• Hydrophobic surface: 536.67
• Hydrophilic surface: 287.033

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0