SIAL-ZINC05260451

MMsINC code: MMs03926908

• Type: Neutral
• Formula: C₁₁H₁₆N₂O₈P-
• SMILES: P(OCC1OC(N2C=CC=C(C(=O)N)[CH-]2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C11H16N2O8P/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,(H2,12,16)(H2,17,18,19)/q-1/t7-,8+,9+,11+/m0/s1

Potential Energy
Epot(MMFF94)=69.944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.229 g/mol
• logS: -0.03752
• SlogP: -3.12501
• Reactive groups: 0

Topological Properties

• Globularity: 0.284258
• Sterimol/B1: 2.54463
• Sterimol/B2: 4.67644
• Sterimol/B3: 5.90949
• Sterimol/B4: 5.9306
• Sterimol/L: 11.6608

Surface and Volume Properties

• Accessible surface: 508.679
• Positive charged surface: 298.908
• Negative charged surface: 209.771
• Volume: 265.875
• Hydrophobic surface: 178.679
• Hydrophilic surface: 330

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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