PUBCHEM-ZINC03870115

MMsINC code: MMs03079254

• Type: Neutral
• Formula: C₁₁H₁₅NO₉P+
• SMILES: P(OCC1OC([n+]2cc(ccc2)C(O)=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8+,9+,10+/m0/s1

Potential Energy
Epot(MMFF94)=26.1318 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.213 g/mol
• logS: 0.68207
• SlogP: -2.5739
• Reactive groups: 0

Topological Properties

• Globularity: 0.0906045
• Sterimol/B1: 3.24011
• Sterimol/B2: 3.71645
• Sterimol/B3: 5.70841
• Sterimol/B4: 6.24595
• Sterimol/L: 13.5268

Surface and Volume Properties

• Accessible surface: 528.537
• Positive charged surface: 328.098
• Negative charged surface: 200.439
• Volume: 261.5
• Hydrophobic surface: 175.162
• Hydrophilic surface: 353.375

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 4

Drug- and Lead-like Properties

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