PUBCHEM-ZINC03869327

MMsINC code: MMs03078461

• Type: Neutral
• Formula: C₈H₁₅N₂O₉P
• SMILES: P(OCC1OC(NC(=O)CNC=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6+,7+,8-/m1/s1

Potential Energy
Epot(MMFF94)=-11.4099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.187 g/mol
• logS: 0.81587
• SlogP: -4.6656
• Reactive groups: 0

Topological Properties

• Globularity: 0.0758466
• Sterimol/B1: 3.28042
• Sterimol/B2: 3.42142
• Sterimol/B3: 4.48794
• Sterimol/B4: 5.47473
• Sterimol/L: 15.6832

Surface and Volume Properties

• Accessible surface: 524.609
• Positive charged surface: 347.718
• Negative charged surface: 176.891
• Volume: 239.25
• Hydrophobic surface: 148.748
• Hydrophilic surface: 375.861

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0