PUBCHEM-ZINC04513807

MMsINC code: MMs03127066

• Type: Neutral
• Formula: C₁₉H₂₄N₇O₁₂P
• SMILES: P(OC1C(O)C(OC1n1c2ncnc(N)c2nc1)CO)(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(O)=O
• InChI: InChI=1/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(12(30)7(3-27)36-18)38-39(33,34)35-4-8-11(29)13(31)17(37-8)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11+,12+,13-,14+,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=92.9393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 573.412 g/mol
• logS: -1.57909
• SlogP: -4.3012
• Reactive groups: 0

Topological Properties

• Globularity: 0.206671
• Sterimol/B1: 3.49443
• Sterimol/B2: 5.16223
• Sterimol/B3: 7.73433
• Sterimol/B4: 7.74947
• Sterimol/L: 16.2155

Surface and Volume Properties

• Accessible surface: 786.333
• Positive charged surface: 538.879
• Negative charged surface: 247.454
• Volume: 443.375
• Hydrophobic surface: 297.165
• Hydrophilic surface: 489.168

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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