SIAL-ZINC04523193

MMsINC code: MMs03916750

• Type: Neutral
• Formula: C₂₀H₂₆N₇O₁₀P
• SMILES: P(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(OCC1OC(n2c3ncnc(N)c3nc2)CC1O)(O)=O
• InChI: InChI=1/C20H26N7O10P/c1-9-4-26(20(31)25-19(9)30)15-3-11(12(5-28)35-15)37-38(32,33)34-6-13-10(29)2-14(36-13)27-8-24-16-17(21)22-7-23-18(16)27/h4,7-8,10-15,28-29H,2-3,5-6H2,1H3,(H,32,33)(H2,21,22,23)(H,25,30,31)/t10-,11-,12+,13-,14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=32.0679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 555.441 g/mol
• logS: -2.40466
• SlogP: -1.8527
• Reactive groups: 0

Topological Properties

• Globularity: 0.082503
• Sterimol/B1: 2.88999
• Sterimol/B2: 4.87167
• Sterimol/B3: 6.35989
• Sterimol/B4: 7.40258
• Sterimol/L: 22.0455

Surface and Volume Properties

• Accessible surface: 831.343
• Positive charged surface: 585.728
• Negative charged surface: 245.615
• Volume: 449.25
• Hydrophobic surface: 380.51
• Hydrophilic surface: 450.833

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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