PUBCHEM-ZINC01532629

MMsINC code: MMs02813674

• Type: Neutral
• Formula: C₉H₁₃N₂O₈P
• SMILES: P(OCC1OC(N2C=CC(=O)NC2=O)CC1O)(O)(O)=O
• InChI: InChI=1/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m1/s1

Potential Energy
Epot(MMFF94)=-62.8666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.183 g/mol
• logS: -0.06354
• SlogP: -2.4331
• Reactive groups: 0

Topological Properties

• Globularity: 0.0597635
• Sterimol/B1: 2.50271
• Sterimol/B2: 2.72672
• Sterimol/B3: 3.52255
• Sterimol/B4: 7.85575
• Sterimol/L: 14.2105

Surface and Volume Properties

• Accessible surface: 487.143
• Positive charged surface: 278.967
• Negative charged surface: 208.176
• Volume: 232.5
• Hydrophobic surface: 169.114
• Hydrophilic surface: 318.029

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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