PUBCHEM-ZINC03870397

MMsINC code: MMs03079559

• Type: Neutral
• Formula: C₁₀H₂₀NO₉P
• SMILES: P(O)(O)(=O)C1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
• InChI: InChI=1/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7-,8-,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=49.2573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.242 g/mol
• logS: 1.33523
• SlogP: -4.2114
• Reactive groups: 0

Topological Properties

• Globularity: 0.134238
• Sterimol/B1: 3.2316
• Sterimol/B2: 3.60536
• Sterimol/B3: 4.28073
• Sterimol/B4: 7.87697
• Sterimol/L: 13.6391

Surface and Volume Properties

• Accessible surface: 511.83
• Positive charged surface: 338.982
• Negative charged surface: 172.848
• Volume: 265.5
• Hydrophobic surface: 212.171
• Hydrophilic surface: 299.659

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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