SIAL-ZINC04517817

MMsINC code: MMs03916426

• Type: Neutral
• Formula: C₁₄H₁₆N₅O₉P
• SMILES: P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2OC(=O)CCC(O)=O)CO1)(O)=O
• InChI: InChI=1/C14H16N5O9P/c15-12-9-13(17-4-16-12)19(5-18-9)14-11(27-8(22)2-1-7(20)21)10-6(26-14)3-25-29(23,24)28-10/h4-6,10-11,14H,1-3H2,(H,20,21)(H,23,24)(H2,15,16,17)/t6-,10-,11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=21.0488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.282 g/mol
• logS: -1.81721
• SlogP: -1.3764
• Reactive groups: 1

Topological Properties

• Globularity: 0.0657033
• Sterimol/B1: 2.60946
• Sterimol/B2: 4.46123
• Sterimol/B3: 5.35977
• Sterimol/B4: 8.68821
• Sterimol/L: 14.0809

Surface and Volume Properties

• Accessible surface: 613.997
• Positive charged surface: 411.8
• Negative charged surface: 202.197
• Volume: 329.125
• Hydrophobic surface: 220.45
• Hydrophilic surface: 393.547

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1