PUBCHEM-ZINC06753402

MMsINC code: MMs03850472

• Type: Neutral
• Formula: C₆H₁₄NO₈P
• SMILES: P(OC1C(O)C(N)C(OC1CO)O)(O)(O)=O
• InChI: InChI=1/C6H14NO8P/c7-3-4(9)5(15-16(11,12)13)2(1-8)14-6(3)10/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=-14.2666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.151 g/mol
• logS: 1.56847
• SlogP: -4.2082
• Reactive groups: 0

Topological Properties

• Globularity: 0.178818
• Sterimol/B1: 3.21121
• Sterimol/B2: 3.46518
• Sterimol/B3: 3.50587
• Sterimol/B4: 6.22617
• Sterimol/L: 10.4593

Surface and Volume Properties

• Accessible surface: 410.431
• Positive charged surface: 270.046
• Negative charged surface: 140.385
• Volume: 193.875
• Hydrophobic surface: 93.0378
• Hydrophilic surface: 317.3932

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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