NCID-ZINC04705951

MMsINC code: MMs02394597

• Type: Neutral
• Formula: C₂₇H₃₃Cl₂N₃O₈
• SMILES: ClCCN(CCCl)CNC(=O)C=1C(=O)C2(O)C(CC3C(C2=O)C(=O)c2c(cccc2O)C3(O)C)C(N(C)C)C=1O
• InChI: InChI=1/C27H33Cl2N3O8/c1-26(39)13-5-4-6-16(33)17(13)21(34)18-14(26)11-15-20(31(2)3)22(35)19(24(37)27(15,40)23(18)36)25(38)30-12-32(9-7-28)10-8-29/h4-6,14-15,18,20,33,35,39-40H,7-12H2,1-3H3,(H,30,38)/t14-,15-,18+,20-,26+,27-/m0/s1

Potential Energy
Epot(MMFF94)=145.862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 598.48 g/mol
• logS: -3.83756
• SlogP: 0.8383
• Reactive groups: 1

Topological Properties

• Globularity: 0.210527
• Sterimol/B1: 4.97906
• Sterimol/B2: 5.23323
• Sterimol/B3: 5.41135
• Sterimol/B4: 9.12465
• Sterimol/L: 17.1243

Surface and Volume Properties

• Accessible surface: 784.909
• Positive charged surface: 467.21
• Negative charged surface: 317.699
• Volume: 511.375
• Hydrophobic surface: 426.114
• Hydrophilic surface: 358.795

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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