NCID-ZINC03874676

MMsINC code: MMs02381679

• Type: Neutral
• Formula: C₂₃H₃₄N₃O₁₀P
• 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)/t12-,16+,17+,18+,19+,20+,23+/m1/s1

Potential Energy
Epot(MMFF94)=68.4081 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.51 g/mol
• logS: -2.70239
• SlogP: -0.84163
• Reactive groups: 0

Topological Properties

• Globularity: 0.43774
• Sterimol/B1: 2.15588
• Sterimol/B2: 5.73464
• Sterimol/B3: 6.90995
• Sterimol/B4: 8.92109
• Sterimol/L: 15.1478

Surface and Volume Properties

• Accessible surface: 678.591
• Positive charged surface: 436.932
• Negative charged surface: 239.051
• Volume: 478.875
• Hydrophobic surface: 369.027
• Hydrophilic surface: 309.564

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• 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