PUBCHEM-ZINC06521208

MMsINC code: MMs03779613

• Type: Neutral
• Formula: C₉H₁₃N₂O₆P
• SMILES: P(O)(O)(=O)C1OCC(N2C=C(C)C(=O)NC2=O)C1
• InChI: InChI=1/C9H13N2O6P/c1-5-3-11(9(13)10-8(5)12)6-2-7(17-4-6)18(14,15)16/h3,6-7H,2,4H2,1H3,(H,10,12,13)(H2,14,15,16)/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=-8.07572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.185 g/mol
• logS: -0.02847
• SlogP: -1.3355
• Reactive groups: 0

Topological Properties

• Globularity: 0.108749
• Sterimol/B1: 3.4432
• Sterimol/B2: 3.81656
• Sterimol/B3: 4.08202
• Sterimol/B4: 4.28905
• Sterimol/L: 13.4028

Surface and Volume Properties

• Accessible surface: 437.86
• Positive charged surface: 279.654
• Negative charged surface: 158.206
• Volume: 216.75
• Hydrophobic surface: 217.412
• Hydrophilic surface: 220.448

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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