NCID-ZINC05540087

MMsINC code: MMs02471480

• Type: Neutral
• Formula: C₉H₁₃N₂O₈P
• SMILES: P(O)(O)(=O)C1C(O)C(OC1CO)N1C=CC(=O)NC1=O
• InChI: InChI=1/C9H13N2O8P/c12-3-4-7(20(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=-11.3439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.183 g/mol
• logS: 0.59533
• SlogP: -3.3939
• Reactive groups: 0

Topological Properties

• Globularity: 0.174139
• Sterimol/B1: 2.50601
• Sterimol/B2: 3.86921
• Sterimol/B3: 4.01143
• Sterimol/B4: 5.69903
• Sterimol/L: 12.7486

Surface and Volume Properties

• Accessible surface: 445.804
• Positive charged surface: 256.289
• Negative charged surface: 189.515
• Volume: 228.5
• Hydrophobic surface: 117.326
• Hydrophilic surface: 328.478

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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