PUBCHEM-ZINC01551167

MMsINC code: MMs02814245

• Type: Neutral
• Formula: C₁₃H₂₃NO₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCNCCCCc1ccccc1
• InChI: InChI=1/C13H23NO7P2/c15-13(22(16,17)18,23(19,20)21)9-11-14-10-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,14-15H,4-5,8-11H2,(H2,16,17,18)(H2,19,20,21)

Potential Energy
Epot(MMFF94)=-20.4571 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.275 g/mol
• logS: -0.67595
• SlogP: -1.14993
• Reactive groups: 0

Topological Properties

• Globularity: 0.0450794
• Sterimol/B1: 2.70891
• Sterimol/B2: 3.98618
• Sterimol/B3: 4.34025
• Sterimol/B4: 4.46277
• Sterimol/L: 19.6396

Surface and Volume Properties

• Accessible surface: 615.304
• Positive charged surface: 372.294
• Negative charged surface: 243.01
• Volume: 313.75
• Hydrophobic surface: 341.629
• Hydrophilic surface: 273.675

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 1