PUBCHEM-ZINC03869402

MMsINC code: MMs03078517

• Type: Neutral
• Formula: C₁₄H₁₉N₂O₇P
• SMILES: P(OCC1OC(n2c3cc(C)c(cc3nc2)C)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(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)=32.7902 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: 0.0549765
• Sterimol/B1: 3.2575
• Sterimol/B2: 3.31755
• Sterimol/B3: 3.94733
• Sterimol/B4: 6.56293
• Sterimol/L: 16.4502

Surface and Volume Properties

• Accessible surface: 573.906
• Positive charged surface: 347.02
• Negative charged surface: 226.887
• Volume: 298.125
• Hydrophobic surface: 303.477
• Hydrophilic surface: 270.429

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