PUBCHEM-ZINC06579328

MMsINC code: MMs03806517

• Type: Neutral
• Formula: C₁₀H₁₇NO₆P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)NCCCc1ccccc1
• InChI: InChI=1/C10H17NO6P2/c12-18(13,14)10(19(15,16)17)11-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H2,12,13,14)(H2,15,16,17)

Potential Energy
Epot(MMFF94)=-12.7184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.195 g/mol
• logS: 0.51393
• SlogP: -1.29263
• Reactive groups: 0

Topological Properties

• Globularity: 0.054747
• Sterimol/B1: 3.05512
• Sterimol/B2: 4.01126
• Sterimol/B3: 4.47623
• Sterimol/B4: 4.68351
• Sterimol/L: 15.3932

Surface and Volume Properties

• Accessible surface: 517.486
• Positive charged surface: 286.104
• Negative charged surface: 231.383
• Volume: 257.25
• Hydrophobic surface: 273.732
• Hydrophilic surface: 243.754

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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