SIAL-ZINC04552238

MMsINC code: MMs03922481

• Type: Neutral
• Formula: C₂₂H₂₁ClN₂O₇
• SMILES: ClC12C(CC3C(O)(C1=O)C(=O)C(C(=O)N)=C(O)C3N(C)C)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/h4-6,10-11,15,26-27,32H,1,7H2,2-3H3,(H2,24,30)/t10-,11-,15+,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=191.914 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.87 g/mol
• logS: -4.19315
• SlogP: 0.7458
• Reactive groups: 1

Topological Properties

• Globularity: 0.184673
• Sterimol/B1: 2.29507
• Sterimol/B2: 3.53739
• Sterimol/B3: 4.96439
• Sterimol/B4: 8.92134
• Sterimol/L: 14.5408

Surface and Volume Properties

• Accessible surface: 599.616
• Positive charged surface: 346.676
• Negative charged surface: 252.94
• Volume: 381.875
• Hydrophobic surface: 276.091
• Hydrophilic surface: 323.525

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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