MICROSOURCE-ZINC03977861

MMsINC code: MMs02188448

• Type: Neutral
• Formula: C₂₂H₂₁ClN₂O₈
• SMILES: Clc1c2c(C(O)=C3C(C2=C)C(O)C2C(O)(C(=O)C(C(=O)N)C(=O)C2N(C)C)C3=O)c(O)cc1
• InChI: InChI=1/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,13-15,17,26-28,33H,1H2,2-3H3,(H2,24,32)/t10-,13-,14-,15+,17+,22+/m1/s1

Potential Energy
Epot(MMFF94)=180.992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.869 g/mol
• logS: -3.51433
• SlogP: -0.5679
• Reactive groups: 1

Topological Properties

• Globularity: 0.164919
• Sterimol/B1: 2.33271
• Sterimol/B2: 2.33507
• Sterimol/B3: 6.35075
• Sterimol/B4: 7.33751
• Sterimol/L: 15.5849

Surface and Volume Properties

• Accessible surface: 623.865
• Positive charged surface: 382.088
• Negative charged surface: 241.777
• Volume: 387.625
• Hydrophobic surface: 323.968
• Hydrophilic surface: 299.897

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0