LOPAC-ZINC03927869

MMsINC code: MMs02126084

• Type: Ionized
• Formula: C₂₃H₃₃N₃O₁₀P-
• SMILES: P(OC1OC(C)C(O)C(O)C1O)(O)(=O)NC(CC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
• InChI: InChI=1/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/p-1/t12-,16-,17-,18-,19+,20+,23-/m0/s1

Potential Energy
Epot(MMFF94)=16.7995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.502 g/mol
• logS: -2.96284
• SlogP: -2.17633
• Reactive groups: 0

Topological Properties

• Globularity: 0.240204
• Sterimol/B1: 3.74104
• Sterimol/B2: 4.57532
• Sterimol/B3: 6.94734
• Sterimol/B4: 9.44482
• Sterimol/L: 15.9292

Surface and Volume Properties

• Accessible surface: 767.266
• Positive charged surface: 473.402
• Negative charged surface: 291.362
• Volume: 477.625
• Hydrophobic surface: 423.552
• Hydrophilic surface: 343.714

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0