PUBCHEM-ZINC04096220

MMsINC code: MMs03089801

• Type: Neutral
• Formula: C₇H₁₅N₂O₈P
• SMILES: P(OCC1OC(NC(=O)CN)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/m1/s1

Potential Energy
Epot(MMFF94)=-4.06931 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 286.177 g/mol
• logS: 1.19336
• SlogP: -4.4529
• Reactive groups: 0

Topological Properties

• Globularity: 0.0636719
• Sterimol/B1: 3.14472
• Sterimol/B2: 3.55598
• Sterimol/B3: 5.10986
• Sterimol/B4: 5.2668
• Sterimol/L: 14.4995

Surface and Volume Properties

• Accessible surface: 496.009
• Positive charged surface: 330.007
• Negative charged surface: 166.002
• Volume: 220.25
• Hydrophobic surface: 130.794
• Hydrophilic surface: 365.215

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