PUBCHEM-ZINC03870108

MMsINC code: MMs03079248

• Type: Neutral
• Formula: C₁₁H₁₆N₂O₈P+
• SMILES: P(OCC1OC([n+]2cc(ccc2)C(=O)N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8+,9-,11-/m0/s1

Potential Energy
Epot(MMFF94)=5.91478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.229 g/mol
• logS: 0.39935
• SlogP: -3.1732
• Reactive groups: 0

Topological Properties

• Globularity: 0.0864191
• Sterimol/B1: 2.28329
• Sterimol/B2: 2.65424
• Sterimol/B3: 4.85442
• Sterimol/B4: 6.91958
• Sterimol/L: 16.3459

Surface and Volume Properties

• Accessible surface: 540.505
• Positive charged surface: 344.403
• Negative charged surface: 196.102
• Volume: 265.625
• Hydrophobic surface: 170.633
• Hydrophilic surface: 369.872

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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