PUBCHEM-ZINC04096110

MMsINC code: MMs03089737

• Type: Neutral
• Formula: C₆H₁₅N₂O₇P
• SMILES: P(OC1C(N)C(O)C(N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C6H15N2O7P/c7-1-3(9)2(8)6(5(11)4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=-10.4296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.167 g/mol
• logS: 1.90048
• SlogP: -4.855
• Reactive groups: 0

Topological Properties

• Globularity: 0.0823505
• Sterimol/B1: 2.83351
• Sterimol/B2: 3.20246
• Sterimol/B3: 4.53054
• Sterimol/B4: 4.71543
• Sterimol/L: 12.32

Surface and Volume Properties

• Accessible surface: 410.157
• Positive charged surface: 273.042
• Negative charged surface: 137.115
• Volume: 197.625
• Hydrophobic surface: 75.7135
• Hydrophilic surface: 334.4435

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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