CHEMSTAR-ZINC04113166

MMsINC code: MMs01105873

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₇
• SMILES: OC12C(Cc3c(C1=O)c(O)c1c(cccc1O)c3C)C(N(C)C)C(O)=C(C(=O)N)C2=O
• InChI: InChI=1/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16+,22+/m0/s1

Potential Energy
Epot(MMFF94)=184.35 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.425 g/mol
• logS: -4.22148
• SlogP: 0.45579
• Reactive groups: 1

Topological Properties

• Globularity: 0.0546422
• Sterimol/B1: 2.46595
• Sterimol/B2: 3.00583
• Sterimol/B3: 4.19021
• Sterimol/B4: 7.47418
• Sterimol/L: 16.4668

Surface and Volume Properties

• Accessible surface: 596.627
• Positive charged surface: 382.607
• Negative charged surface: 203.202
• Volume: 367.875
• Hydrophobic surface: 332.512
• Hydrophilic surface: 264.115

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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