PUBCHEM-ZINC03870135

MMsINC code: MMs03079272

• Type: Neutral
• Formula: C₁₃H₁₉N₄O₁₂P
• SMILES: P(OCC1OC(n2cnc(C(=O)NC(CC(O)=O)C(O)=O)c2N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5-,8+,9+,12+/m0/s1

Potential Energy
Epot(MMFF94)=32.1353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.285 g/mol
• logS: 0.55993
• SlogP: -4.1232
• Reactive groups: 0

Topological Properties

• Globularity: 0.0632853
• Sterimol/B1: 3.62041
• Sterimol/B2: 3.85965
• Sterimol/B3: 5.81819
• Sterimol/B4: 5.86503
• Sterimol/L: 17.4774

Surface and Volume Properties

• Accessible surface: 665.979
• Positive charged surface: 405.151
• Negative charged surface: 260.829
• Volume: 342.5
• Hydrophobic surface: 164.769
• Hydrophilic surface: 501.21

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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