SIAL-ZINC04517813

MMsINC code: MMs03916424

• 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)=23.1956 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: 0.0961182
• Sterimol/B1: 3.17335
• Sterimol/B2: 4.81042
• Sterimol/B3: 4.8882
• Sterimol/B4: 8.3623
• Sterimol/L: 15.3726

Surface and Volume Properties

• Accessible surface: 608.439
• Positive charged surface: 396.151
• Negative charged surface: 212.288
• Volume: 327.125
• Hydrophobic surface: 208.598
• Hydrophilic surface: 399.841

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