PUBCHEM-ZINC06793004

MMsINC code: MMs03861304

• Type: Neutral
• Formula: C₁₄H₁₉N₂O₇P
• SMILES: P(OC1C(O)C(OC1CO)n1c2cc(C)c(cc2nc1)C)(O)(O)=O
• InChI: InChI=1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-12(18)13(11(5-17)22-14)23-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12+,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=23.1797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.287 g/mol
• logS: -1.9986
• SlogP: -0.59306
• Reactive groups: 0

Topological Properties

• Globularity: 0.10518
• Sterimol/B1: 3.48151
• Sterimol/B2: 4.5054
• Sterimol/B3: 4.59728
• Sterimol/B4: 4.92564
• Sterimol/L: 15.6551

Surface and Volume Properties

• Accessible surface: 567.143
• Positive charged surface: 347.506
• Negative charged surface: 219.637
• Volume: 302.5
• Hydrophobic surface: 317.185
• Hydrophilic surface: 249.958

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1