NCID-ZINC05028825

MMsINC code: MMs02429778

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₇
• 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/C22H24N2O7/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/h4-6,11,15-16,18,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,15-,16+,18+,22+/m0/s1

Potential Energy
Epot(MMFF94)=197.756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.441 g/mol
• logS: -3.58593
• SlogP: -0.37921
• Reactive groups: 0

Topological Properties

• Globularity: 0.072125
• Sterimol/B1: 2.60505
• Sterimol/B2: 3.58489
• Sterimol/B3: 4.35588
• Sterimol/B4: 7.56117
• Sterimol/L: 15.6113

Surface and Volume Properties

• Accessible surface: 592.804
• Positive charged surface: 399.951
• Negative charged surface: 182.342
• Volume: 370.75
• Hydrophobic surface: 339.811
• Hydrophilic surface: 252.993

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: 1