PUBCHEM-ZINC03870068

MMsINC code: MMs03079203

• Type: Neutral
• Formula: C₁₂H₁₆NO₉P
• SMILES: P(OCC1OC(Nc2ccccc2C(O)=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/t8-,9+,10-,11+/m0/s1

Potential Energy
Epot(MMFF94)=22.2904 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.232 g/mol
• logS: -0.50291
• SlogP: -1.7175
• Reactive groups: 0

Topological Properties

• Globularity: 0.204433
• Sterimol/B1: 3.45828
• Sterimol/B2: 3.76968
• Sterimol/B3: 6.3644
• Sterimol/B4: 6.72489
• Sterimol/L: 14.0843

Surface and Volume Properties

• Accessible surface: 557.578
• Positive charged surface: 330.271
• Negative charged surface: 227.307
• Volume: 275.625
• Hydrophobic surface: 226.369
• Hydrophilic surface: 331.209

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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