SIAL-ZINC04552235

MMsINC code: MMs03922462

• Type: Neutral
• Formula: C₂₂H₂₁ClN₂O₇
• SMILES: ClC12C(CC3C(O)(C(=O)C(C(=O)N)C(=O)C3N(C)C)C1=O)C(c1c(C2=O)c(O)ccc1)=C
• InChI: InChI=1/C22H21ClN2O7/c1-8-9-5-4-6-12(26)13(9)17(28)21(23)10(8)7-11-15(25(2)3)16(27)14(19(24)30)18(29)22(11,32)20(21)31/h4-6,10-11,14-15,26,32H,1,7H2,2-3H3,(H2,24,30)/t10-,11+,14+,15-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=129.898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.87 g/mol
• logS: -4.09149
• SlogP: 0.119
• Reactive groups: 0

Topological Properties

• Globularity: 0.267193
• Sterimol/B1: 2.39727
• Sterimol/B2: 3.57649
• Sterimol/B3: 6.58492
• Sterimol/B4: 7.22235
• Sterimol/L: 13.3099

Surface and Volume Properties

• Accessible surface: 605.111
• Positive charged surface: 349.909
• Negative charged surface: 255.202
• Volume: 383.625
• Hydrophobic surface: 300.747
• Hydrophilic surface: 304.364

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• 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