PUBCHEM-ZINC03584496

MMsINC code: MMs03017313

• Type: Neutral
• Formula: C₁₁H₁₇N₂O₈P
• SMILES: P(OCC1OCC(N2C=C(C)C(=O)NC2=O)CC1O)(O)(O)=O
• InChI: InChI=1/C11H17N2O8P/c1-6-3-13(11(16)12-10(6)15)7-2-8(14)9(20-4-7)5-21-22(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8-,9+/m1/s1

Potential Energy
Epot(MMFF94)=-33.1272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.237 g/mol
• logS: -0.19976
• SlogP: -2.0005
• Reactive groups: 0

Topological Properties

• Globularity: 0.168369
• Sterimol/B1: 2.0745
• Sterimol/B2: 3.83834
• Sterimol/B3: 4.00579
• Sterimol/B4: 8.17015
• Sterimol/L: 13.7612

Surface and Volume Properties

• Accessible surface: 509.546
• Positive charged surface: 313.016
• Negative charged surface: 196.53
• Volume: 266.875
• Hydrophobic surface: 207.69
• Hydrophilic surface: 301.856

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