PUBCHEM-ZINC03869731

MMsINC code: MMs03078858

• Type: Neutral
• Formula: C₁₇H₁₈N₅O₁₀P
• SMILES: P(OC(=O)c1cccc(O)c1O)(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)=O
• InChI: InChI=1/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=91.3922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.33 g/mol
• logS: -2.40497
• SlogP: -1.5618
• Reactive groups: 0

Topological Properties

• Globularity: 0.0344602
• Sterimol/B1: 2.85658
• Sterimol/B2: 3.31507
• Sterimol/B3: 4.05506
• Sterimol/B4: 7.52222
• Sterimol/L: 20.5737

Surface and Volume Properties

• Accessible surface: 712.599
• Positive charged surface: 475.382
• Negative charged surface: 237.218
• Volume: 375.25
• Hydrophobic surface: 271.253
• Hydrophilic surface: 441.346

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0