PUBCHEM-ZINC03869789

MMsINC code: MMs03078908

• Type: Neutral
• Formula: C₆H₁₁N₂O₆P
• SMILES: P(OCC(O)C(O)c1[nH]cnc1)(O)(O)=O
• InChI: InChI=1/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=-39.2916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 238.136 g/mol
• logS: 0.70446
• SlogP: -2.0614
• Reactive groups: 0

Topological Properties

• Globularity: 0.0771217
• Sterimol/B1: 2.48543
• Sterimol/B2: 2.7252
• Sterimol/B3: 3.70315
• Sterimol/B4: 4.32877
• Sterimol/L: 13.7944

Surface and Volume Properties

• Accessible surface: 416.01
• Positive charged surface: 268.001
• Negative charged surface: 148.009
• Volume: 181.75
• Hydrophobic surface: 148.243
• Hydrophilic surface: 267.767

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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