SIAL-ZINC04514137

MMsINC code: MMs03916289

• Type: Neutral
• Formula: C₁₉H₂₅N₈O₁₁P
• SMILES: P(OC1C(O)C(OC1N1C=CC(=NC1=O)N)CO)(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)=O
• InChI: InChI=1/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)18-14(12(30)7(3-28)36-18)38-39(33,34)35-4-8-11(29)13(31)17(37-8)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)/t7-,8+,11-,12+,13-,14+,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=85.3047 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.428 g/mol
• logS: -1.77985
• SlogP: -4.0602
• Reactive groups: 0

Topological Properties

• Globularity: 0.102277
• Sterimol/B1: 2.57607
• Sterimol/B2: 4.80944
• Sterimol/B3: 4.8912
• Sterimol/B4: 8.52355
• Sterimol/L: 18.5035

Surface and Volume Properties

• Accessible surface: 762.394
• Positive charged surface: 558.375
• Negative charged surface: 204.019
• Volume: 450.875
• Hydrophobic surface: 281.548
• Hydrophilic surface: 480.846

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