CHEMBLOCK-ZINC03159684

MMsINC code: MMs00537305

• Type: Neutral
• Formula: C₈H₂₂N₂O₆P₂
• SMILES: P(O)(O)(=O)C(NCCNC(P(O)(O)=O)(C)C)(C)C
• InChI: InChI=1/C8H22N2O6P2/c1-7(2,17(11,12)13)9-5-6-10-8(3,4)18(14,15)16/h9-10H,5-6H2,1-4H3,(H2,11,12,13)(H2,14,15,16)

Potential Energy
Epot(MMFF94)=3.02475 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.22 g/mol
• logS: 0.79386
• SlogP: -2.1472
• Reactive groups: 0

Topological Properties

• Globularity: 0.107435
• Sterimol/B1: 2.33034
• Sterimol/B2: 3.82842
• Sterimol/B3: 4.12653
• Sterimol/B4: 5.62291
• Sterimol/L: 15.8712

Surface and Volume Properties

• Accessible surface: 508.935
• Positive charged surface: 303.534
• Negative charged surface: 205.4
• Volume: 256.625
• Hydrophobic surface: 178.123
• Hydrophilic surface: 330.812

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