SIAL-ZINC04544914

MMsINC code: MMs03921928

• Type: Neutral
• Formula: C₁₉H₂₅N₈O₁₂P
• SMILES: P(OC1C(O)C(OC1n1c2N=C(NC(=O)c2nc1)N)CO)(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(O)=O
• InChI: InChI=1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-28)37-17(13)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/t6-,7-,10+,11+,12+,13+,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=75.1808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.427 g/mol
• logS: -1.48283
• SlogP: -4.896
• Reactive groups: 0

Topological Properties

• Globularity: 0.226991
• Sterimol/B1: 3.67618
• Sterimol/B2: 5.61742
• Sterimol/B3: 7.15864
• Sterimol/B4: 8.40175
• Sterimol/L: 15.9921

Surface and Volume Properties

• Accessible surface: 802.161
• Positive charged surface: 529.805
• Negative charged surface: 272.356
• Volume: 454.75
• Hydrophobic surface: 268.448
• Hydrophilic surface: 533.713

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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