PUBCHEM-ZINC04096215

MMsINC code: MMs03089796

• Type: Neutral
• Formula: C₆H₁₅N₂O₆P
• SMILES: P(OC1C(O)C(N)CC(N)C1O)(O)(O)=O
• InChI: InChI=1/C6H15N2O6P/c7-2-1-3(8)5(10)6(4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/t2-,3+,4+,5-,6-

Potential Energy
Epot(MMFF94)=-32.0505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 242.168 g/mol
• logS: 1.49617
• SlogP: -3.8258
• Reactive groups: 0

Topological Properties

• Globularity: 0.0973649
• Sterimol/B1: 2.92718
• Sterimol/B2: 3.06618
• Sterimol/B3: 4.53168
• Sterimol/B4: 4.77773
• Sterimol/L: 11.3886

Surface and Volume Properties

• Accessible surface: 408.324
• Positive charged surface: 279.583
• Negative charged surface: 128.742
• Volume: 191
• Hydrophobic surface: 93.1776
• Hydrophilic surface: 315.1464

Pharmacophoric Properties

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