PUBCHEM-ZINC06437508

MMsINC code: MMs03728006

• Type: Neutral
• Formula: C₁₂H₂₁NO₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCN(CCc1ccccc1)C
• InChI: InChI=1/C12H21NO7P2/c1-13(9-7-11-5-3-2-4-6-11)10-8-12(14,21(15,16)17)22(18,19)20/h2-6,14H,7-10H2,1H3,(H2,15,16,17)(H2,18,19,20)

Potential Energy
Epot(MMFF94)=-3.41513 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.248 g/mol
• logS: -0.08991
• SlogP: -1.58793
• Reactive groups: 0

Topological Properties

• Globularity: 0.10161
• Sterimol/B1: 2.0935
• Sterimol/B2: 2.8522
• Sterimol/B3: 5.72728
• Sterimol/B4: 5.74165
• Sterimol/L: 16.6048

Surface and Volume Properties

• Accessible surface: 562.851
• Positive charged surface: 332.896
• Negative charged surface: 229.955
• Volume: 297.125
• Hydrophobic surface: 307.139
• Hydrophilic surface: 255.712

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 0
• Oprea's lead like rule: 1